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+- .../models/workflow/unit/input/_inputItem.py | 2 +- .../workflow/unit/input/_inputItemId.py | 2 +- .../workflow/unit/input/_inputItemScope.py | 2 +- .../unit/input/_map_input/__init__.py | 2 +- .../workflow/unit/input/_map_input/values.py | 2 +- .../esse/models/workflow/unit/io/__init__.py | 2 +- .../esse/models/workflow/unit/io/api.py | 2 +- .../mat3ra/esse/models/workflow/unit/io/db.py | 2 +- .../models/workflow/unit/io/object_storage.py | 2 +- .../mat3ra/esse/models/workflow/unit/map.py | 2 +- .../esse/models/workflow/unit/processing.py | 2 +- .../esse/models/workflow/unit/reduce.py | 2 +- .../models/workflow/unit/runtime/__init__.py | 2 +- .../unit/runtime/_runtime_item_full_object.py | 2 +- .../unit/runtime/_runtime_item_name_object.py | 2 +- .../unit/runtime/_runtime_item_string.py | 2 +- .../workflow/unit/runtime/runtime_item.py | 2 +- .../workflow/unit/runtime/runtime_items.py | 2 +- .../esse/models/workflow/unit/subworkflow.py | 2 +- 450 files changed, 1585 insertions(+), 483 deletions(-) create mode 100644 src/py/mat3ra/esse/models/property/base.py create mode 100644 src/py/mat3ra/esse/models/property/meta.py create mode 100644 src/py/mat3ra/esse/models/property/raw.py create mode 100644 src/py/mat3ra/esse/models/property/source.py rename src/py/mat3ra/esse/models/third_party/db/nist_jarvis/{2024.3.13 => 2024_3.13}/__init__.py (71%) rename src/py/mat3ra/esse/models/third_party/db/nist_jarvis/{2024.3.13 => 2024_3.13}/atoms.py (86%) rename src/py/mat3ra/esse/models/third_party/db/nist_jarvis/{2024.3.13 => 2024_3.13}/db_entry.py (89%) diff --git a/dist/js/schema/methods_directory/physical/psp.json b/dist/js/schema/methods_directory/physical/psp.json index e3bf0eaf4..44f1c7f74 100644 --- a/dist/js/schema/methods_directory/physical/psp.json +++ b/dist/js/schema/methods_directory/physical/psp.json @@ -307,6 +307,37 @@ "enum": [ "pseudopotential" ] + }, + "suggestedCutoffs": { + "type": "object", + "properties": { + "wfc_cutoff": { + "type": "object", + "properties": { + "default": { + "type": "number", + "description": "Suggested default cutoff for wave function in Ry." + }, + "precision": { + "type": "number", + "description": "Suggested stringent cutoff for wave function in Ry." + } + } + }, + "rho_cutoff": { + "type": "object", + "properties": { + "default": { + "type": "number", + "description": "Suggested default cutoff for charge density in Ry." + }, + "precision": { + "type": "number", + "description": "Suggested stringent cutoff for charge density in Ry." + } + } + } + } } } }, diff --git a/dist/js/schema/methods_directory/physical/psp/file.json b/dist/js/schema/methods_directory/physical/psp/file.json index 3df7e2d53..835c3d0c8 100644 --- a/dist/js/schema/methods_directory/physical/psp/file.json +++ b/dist/js/schema/methods_directory/physical/psp/file.json @@ -122,6 +122,37 @@ "enum": [ "pseudopotential" ] + }, + "suggestedCutoffs": { + "type": "object", + "properties": { + "wfc_cutoff": { + "type": "object", + "properties": { + "default": { + "type": "number", + "description": "Suggested default cutoff for wave function in Ry." + }, + "precision": { + "type": "number", + "description": "Suggested stringent cutoff for wave function in Ry." + } + } + }, + "rho_cutoff": { + "type": "object", + "properties": { + "default": { + "type": "number", + "description": "Suggested default cutoff for charge density in Ry." + }, + "precision": { + "type": "number", + "description": "Suggested stringent cutoff for charge density in Ry." + } + } + } + } } } }, diff --git a/dist/js/schema/methods_directory/physical/psp/file_data_item.json b/dist/js/schema/methods_directory/physical/psp/file_data_item.json index e2d47aec0..53e04dd2d 100644 --- a/dist/js/schema/methods_directory/physical/psp/file_data_item.json +++ b/dist/js/schema/methods_directory/physical/psp/file_data_item.json @@ -112,6 +112,37 @@ "enum": [ "pseudopotential" ] + }, + "suggestedCutoffs": { + "type": "object", + "properties": { + "wfc_cutoff": { + "type": "object", + "properties": { + "default": { + "type": "number", + "description": "Suggested default cutoff for wave function in Ry." + }, + "precision": { + "type": "number", + "description": "Suggested stringent cutoff for wave function in Ry." + } + } + }, + "rho_cutoff": { + "type": "object", + "properties": { + "default": { + "type": "number", + "description": "Suggested default cutoff for charge density in Ry." + }, + "precision": { + "type": "number", + "description": "Suggested stringent cutoff for charge density in Ry." + } + } + } + } } } } \ No newline at end of file diff --git a/dist/js/schemas.json b/dist/js/schemas.json index 97830308a..1f1ee8547 100644 --- a/dist/js/schemas.json +++ b/dist/js/schemas.json @@ -1 +1 @@ -[{"$id":"3pse/db/nist-jarvis/2024.3.13/atoms","$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS Atoms schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. 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Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. 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Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. 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The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x","$schema":"http://json-schema.org/draft-07/schema#","title":"pwx main schema","type":"object","additionalProperties":false,"properties":{"&CONTROL":{"$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. 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Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. 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Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","anyOf":[{"properties":{"celldm":{"type":"array","minItems":6,"maxItems":6,"items":{"type":"number"}}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"required":["ibrav","nat","ntyp","ecutwfc"],"additionalProperties":false,"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. 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Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. 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Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types.","items":{"type":"number"}},"angle2":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only.","items":{"type":"number"}},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","maxItems":3,"minItems":3,"items":{"type":"number","default":0}},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). 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Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"values":{"type":"object","additionalProperties":false,"properties":{"v1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"v2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"v3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/control","$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. 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It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. 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Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. 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The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x","$schema":"http://json-schema.org/draft-07/schema#","title":"pwx main schema","type":"object","additionalProperties":false,"properties":{"&CONTROL":{"$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. 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Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. 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Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","anyOf":[{"properties":{"celldm":{"type":"array","minItems":6,"maxItems":6,"items":{"type":"number"}}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"required":["ibrav","nat","ntyp","ecutwfc"],"additionalProperties":false,"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. 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Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. 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Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types.","items":{"type":"number"}},"angle2":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only.","items":{"type":"number"}},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","maxItems":3,"minItems":3,"items":{"type":"number","default":0}},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). 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If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","required":["type","flowchartId"],"additionalProperties":true,"properties":{"type":{"enum":["subworkflow"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]}},"properties":{"description":"Array of characteristic properties calculated by this workflow (TODO: add enums)","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"isUsingDataset":{"description":"Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.","type":"boolean"},"workflows":{"description":"Array of workflows with the same schema as the current one.","type":"array","items":{"type":"object"}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}}] \ No newline at end of file diff --git a/dist/js/types.d.ts b/dist/js/types.d.ts index cc0a3a013..5bc56ce5e 100644 --- a/dist/js/types.d.ts +++ b/dist/js/types.d.ts @@ -12322,6 +12322,28 @@ export interface PseudopotentialFile { * name of the data category */ name?: "pseudopotential"; + suggestedCutoffs?: { + wfc_cutoff?: { + /** + * Suggested default cutoff for wave function in Ry. + */ + default?: number; + /** + * Suggested stringent cutoff for wave function in Ry. + */ + precision?: number; + }; + rho_cutoff?: { + /** + * Suggested default cutoff for charge density in Ry. + */ + default?: number; + /** + * Suggested stringent cutoff for charge density in Ry. + */ + precision?: number; + }; + }; }; /** * TODO: remove in the future @@ -12393,6 +12415,28 @@ export interface FileDataItem { * name of the data category */ name?: "pseudopotential"; + suggestedCutoffs?: { + wfc_cutoff?: { + /** + * Suggested default cutoff for wave function in Ry. + */ + default?: number; + /** + * Suggested stringent cutoff for wave function in Ry. + */ + precision?: number; + }; + rho_cutoff?: { + /** + * Suggested default cutoff for charge density in Ry. + */ + default?: number; + /** + * Suggested stringent cutoff for charge density in Ry. + */ + precision?: number; + }; + }; } /** Schema dist/js/schema/methods_directory/physical/psp.json */ /** @@ -12532,6 +12576,28 @@ export interface UnitMethodPseudopotential { * name of the data category */ name?: "pseudopotential"; + suggestedCutoffs?: { + wfc_cutoff?: { + /** + * Suggested default cutoff for wave function in Ry. + */ + default?: number; + /** + * Suggested stringent cutoff for wave function in Ry. + */ + precision?: number; + }; + rho_cutoff?: { + /** + * Suggested default cutoff for charge density in Ry. + */ + default?: number; + /** + * Suggested stringent cutoff for charge density in Ry. + */ + precision?: number; + }; + }; }; /** * TODO: remove in the future diff --git a/schema/methods_directory/physical/psp/file_data_item.json b/schema/methods_directory/physical/psp/file_data_item.json index 513a7f074..3ba494ad5 100644 --- a/schema/methods_directory/physical/psp/file_data_item.json +++ b/schema/methods_directory/physical/psp/file_data_item.json @@ -70,6 +70,37 @@ "enum": [ "pseudopotential" ] + }, + "suggestedCutoffs": { + "type": "object", + "properties": { + "wfc_cutoff": { + "type": "object", + "properties": { + "default": { + "type": "number", + "description": "Suggested default cutoff for wave function in Ry." + }, + "precision": { + "type": "number", + "description": "Suggested stringent cutoff for wave function in Ry." + } + } + }, + "rho_cutoff": { + "type": "object", + "properties": { + "default": { + "type": "number", + "description": "Suggested default cutoff for charge density in Ry." + }, + "precision": { + "type": "number", + "description": "Suggested stringent cutoff for charge density in Ry." + } + } + } + } } }, "required": [ diff --git a/src/py/mat3ra/esse/data/examples.py b/src/py/mat3ra/esse/data/examples.py index 88e373afe..375bb3378 100644 --- a/src/py/mat3ra/esse/data/examples.py +++ b/src/py/mat3ra/esse/data/examples.py @@ -1,2 +1,2 @@ import json -EXAMPLES = json.loads(json.dumps([{'data': {'method': {'data': {'pseudo': []}, 'subtype': 'us', 'type': 'pseudopotential'}, 'subtype': 'gga', 'type': 'dft'}, 'path': 'model'}, {'data': {'_id': 'FPjAaKfuYAL7tiHbm', 'createdAt': '2018-11-19 06:41:46.877Z', 'creator': {'_id': 'HtxACY2wX4b2hS8Rv', 'cls': 'User', 'slug': 'exadmin'}, 'exabyteId': 'qKtTzu9utCo6ac4n7', 'hash': 'f4fd707d2e47c15f8d786cf159040954', 'isDefault': True, 'name': 'workflow', 'owner': {'_id': 'HtxACY2wX4b2hS8Rv', 'cls': 'Account', 'slug': 'exabyte'}, 'properties': ['band_structure'], 'schemaVersion': '0.2.0', 'slug': 'workflow', 'subworkflows': [{'_id': 'LCthJ6E2QabYCZqf4', 'application': {'name': 'espresso', 'shortName': 'qe', 'summary': 'Quantum Espresso', 'version': '5.1.1', 'hasAdvancedComputeOptions': True}, 'model': {'method': {'data': {'pseudo': []}, 'subtype': 'us', 'type': 'pseudopotential'}, 'subtype': 'gga', 'type': 'dft'}, 'name': 'Band Structure', 'properties': ['band_structure'], 'units': [{'application': {'name': 'espresso', 'shortName': 'qe', 'summary': 'Quantum Espresso', 'version': '5.1.1', 'hasAdvancedComputeOptions': True}, 'compute': None, 'executable': {'advancedComputeOptions': True, 'applicationId': ['eaJepm4AWfqpaCw59'], 'isDefault': True, 'monitors': [{'name': 'standard_output'}], 'name': 'pw.x', 'postProcessors': [], 'preProcessors': [], 'results': [{'name': 'atomic_forces'}]}, 'flavor': {'executableId': '4987JFJ3kKbwvFSG7', 'input': [{'templateId': 'dJ7HYz5pQ4AuN5qc9'}], 'name': 'pw_scf'}, 'flowchartId': 'execution', 'head': True, 'input': [{'content': 'K_POINTS automatic\n2 2 2 0 0 0', 'name': 'pw_scf.in'}], 'monitors': [{'name': 'scf_accuracy'}, {'name': 'standard_output'}], 'name': 'execution', 'next': 'pw-bands', 'postProcessors': [], 'preProcessors': [], 'results': [{'name': 'harris_foulkes_estimate'}], 'status': 'idle', 'type': 'execution'}]}], 'tags': ['workflow'], 'units': [{'_id': 'LCthJ6E2QabYCZqf4', 'flowchartId': '05c362dc27ff1bb98d16fd60', 'type': 'subworkflow', 'name': 'subworkflow unit'}]}, 'path': 'workflow'}, {'data': {'_id': 'tvFyik5699io8khi8', 'chargeRate': {'rate': 2}, 'createdAt': '2019-01-03T23:52:26.809Z', 'creator': {'_id': 'HtxACY2wX4b2hS8Rv', 'cls': 'User', 'slug': 'exadmin'}, 'description': 'Default project', 'gid': 3000000, 'isDefault': True, 'name': 'Default', 'owner': {'_id': 'HtxACY2wX4b2hS8Rv', 'cls': 'Account', 'slug': 'exabyte'}, 'schemaVersion': '0.2.0', 'slug': 'exadmin-default', 'tags': [], 'updatedAt': '2019-01-04T00:12:37.316Z'}, 'path': 'project'}, {'data': {'_id': 'FPjAaKfuYAL7tiHbm', '_material': {'_id': 'HtxACY2wX4b2hS8Rv', 'cls': 'Material', 'slug': 'silicon-fcc'}, '_project': {'_id': 'HtxACY2wX4b2hS8Rv', 'cls': 'Project', 'slug': 'project-default'}, 'compute': {'arguments': {'nband': 1, 'npools': 1, 'ntg': 1}, 'cluster': {'fqdn': 'master-1-staging.exabyte.io', 'jid': '1234.master-1-staging.exabyte.io'}, 'email': 'demo@exabyte.io', 'errors': [{'domain': 'rupy', 'message': 'File Not Found: /home/demo/data/project1/job-123/job-config.json', 'reason': 'FileNotFound'}], 'excludeFilesPattern': '^.*.txt$', 'maxCPU': 36, 'nodes': 1, 'notify': 'abe', 'ppn': 1, 'queue': 'OF', 'timeLimit': '00:05:00'}, 'createdAt': '2018-11-19 06:41:46.877Z', 'creator': {'_id': 'HtxACY2wX4b2hS8Rv', 'cls': 'User', 'slug': 'exadmin'}, 'name': 'job', 'owner': {'_id': 'HtxACY2wX4b2hS8Rv', 'cls': 'Account', 'slug': 'exabyte'}, 'schemaVersion': '0.2.0', 'slug': 'job', 'status': 'pre-submission', 'workflow': {'_id': 'FPjAaKfuYAL7tiHbm', 'createdAt': '2018-11-19 06:41:46.877Z', 'creator': {'_id': 'HtxACY2wX4b2hS8Rv', 'cls': 'User', 'slug': 'exadmin'}, 'exabyteId': 'qKtTzu9utCo6ac4n7', 'hash': 'f4fd707d2e47c15f8d786cf159040954', 'isDefault': True, 'name': 'workflow', 'owner': {'_id': 'HtxACY2wX4b2hS8Rv', 'cls': 'Account', 'slug': 'exabyte'}, 'properties': ['band_structure'], 'schemaVersion': '0.2.0', 'slug': 'workflow', 'subworkflows': [{'_id': 'LCthJ6E2QabYCZqf4', 'application': {'name': 'espresso', 'shortName': 'qe', 'summary': 'Quantum Espresso', 'version': '5.1.1', 'hasAdvancedComputeOptions': True}, 'model': {'method': {'data': {'pseudo': []}, 'subtype': 'us', 'type': 'pseudopotential'}, 'subtype': 'gga', 'type': 'dft'}, 'name': 'Band Structure', 'properties': ['band_structure'], 'units': [{'application': {'name': 'espresso', 'shortName': 'qe', 'summary': 'Quantum Espresso', 'version': '5.1.1', 'hasAdvancedComputeOptions': True}, 'compute': None, 'executable': {'advancedComputeOptions': True, 'applicationId': ['eaJepm4AWfqpaCw59'], 'isDefault': True, 'monitors': [{'name': 'standard_output'}], 'name': 'pw.x', 'postProcessors': [], 'preProcessors': [], 'results': [{'name': 'atomic_forces'}]}, 'flavor': {'executableId': '4987JFJ3kKbwvFSG7', 'input': [{'templateId': 'dJ7HYz5pQ4AuN5qc9'}], 'name': 'pw_scf'}, 'flowchartId': 'execution', 'head': True, 'input': [{'content': 'K_POINTS automatic\n2 2 2 0 0 0', 'name': 'pw_scf.in'}], 'monitors': [{'name': 'scf_accuracy'}, {'name': 'standard_output'}], 'name': 'execution', 'next': 'pw-bands', 'postProcessors': [], 'preProcessors': [], 'results': [{'name': 'harris_foulkes_estimate'}], 'status': 'idle', 'type': 'execution'}]}], 'tags': ['workflow'], 'units': [{'_id': 'LCthJ6E2QabYCZqf4', 'flowchartId': '05c362dc27ff1bb98d16fd60', 'type': 'subworkflow', 'name': 'subworkflow unit'}]}}, 'path': 'job'}, {'data': {'_id': 'LCthJ6E2QabYCZqf3', 'basis': {'coordinates': [{'id': 1, 'value': [0.0, 0.0, 0.0]}, {'id': 2, 'value': [0.25, 0.25, 0.25]}], 'elements': [{'id': 1, 'value': 'Si'}, {'id': 2, 'value': 'Si'}], 'name': 'basis', 'units': 'crystal'}, 'createdAt': '2016-04-03T05:25:37.430Z', 'creator': {'_id': 'HtxACY2wX4b2hS8Rv', 'cls': 'User', 'slug': 'exadmin'}, 'derivedProperties': [{'name': 'volume', 'units': 'angstrom^3', 'value': 131.1}, {'name': 'density', 'units': 'g/cm^3', 'value': 2.33}, {'name': 'symmetry', 'spaceGroupSymbol': 'Fd-3m', 'tolerance': {'units': 'angstrom', 'value': 0.3}}, {'degree': 10, 'name': 'p-norm', 'value': 0.71}, {'element': 'Si', 'name': 'elemental_ratio', 'value': 0.71}, {'name': 'inchi', 'value': ''}, {'name': 'inchi_key', 'value': ''}], 'exabyteId': 'RKiswuxHKkF3uvLyA', 'formula': 'Si', 'hash': '4ac3fa057e3530628eb1295c77110eaa', 'isDefault': False, 'isNonPeriodic': False, 'lattice': {'name': 'lattice', 'vectors': {'a': [5.0, 0.000121312, 0.000131415], 'alat': 1.0, 'b': [0.000121312, 5.0, 0.000121314], 'c': [0.000121313, 0.000121312, 5.0], 'units': 'angstrom'}, 'a': 5.14, 'alpha': 90.0, 'b': 5.14, 'beta': 90.0, 'c': 5.14, 'gamma': 90.0, 'type': 'CUB', 'units': {'angle': 'degree', 'length': 'angstrom'}}, 'name': 'Silicon FCC', 'owner': {'_id': 'HtxACY2wX4b2hS8Rv', 'cls': 'Account', 'slug': 'exabyte'}, 'scaledHash': '5bd4eb168e3530628eb1295d88221cbb', 'schemaVersion': '0.2.0', 'slug': 'silicon-fcc', 'unitCellFormula': 'Si2', 'updatedAt': '2016-04-04T17:58:42.867Z'}, 'path': 'material'}, {'data': {'data': {'pseudo': []}, 'subtype': 'us', 'type': 'pseudopotential'}, 'path': 'method'}, {'data': {'properties': [{'name': 'atomic_radius', 'value': 4}, {'name': 'electronegativity', 'value': 1.1}, {'name': 'ionization_potential', 'value': 7.7}], 'symbol': 'Si'}, 'path': 'element'}, {'data': {'_id': 'nDAavgjrT5ezwFgod', 'owner': {'_id': 'HtxACY2wX4b2hS8Rv', 'cls': 'Account', 'slug': 'exabyte'}, 'title': 'My Calculation'}, 'path': 'core/reference'}, {'data': {'xDataArray': [0, 1, 2], 'yDataSeries': [[0, 0.5, 1], [0, 2.5, 5]]}, 'path': 'core/abstract/2d_data'}, {'data': [[1, 0, 0], [0, 1, 0], [0, 0, 1]], 'path': 'core/abstract/3d_tensor'}, {'data': {'dimensions': [2, 2, 2], 'shifts': [0, 0, 0]}, 'path': 'core/abstract/3d_grid'}, {'data': {'a': [5.0, 0.0, 0.0], 'b': [0.0, 5.0, 0.0], 'c': [0.0, 0.0, 5.0]}, 'path': 'core/abstract/3d_vector_basis'}, {'data': [0.0, 5.5, 0.0], 'path': 'core/abstract/point'}, {'data': {'xAxis': {'label': 'kpoint index'}, 'xDataArray': [0, 1, 2], 'yAxis': {'label': 'eigenvalues', 'units': 'eV'}, 'yDataSeries': [[0, 0.5, 1], [0, 2.5, 5]]}, 'path': 'core/abstract/2d_plot'}, {'data': [1.0, 0.0, 0.0], 'path': 'core/abstract/vector'}, {'data': [1.0, 0.0, 0.0], 'path': 'core/primitive/array_of_3_numbers'}, {'data': {'a': 5.14, 'alpha': 90.0, 'b': 5.14, 'beta': 90.0, 'c': 5.14, 'gamma': 90.0}, 'path': 'core/primitive/3d_lattice'}, {'data': [True, False, False], 'path': 'core/primitive/array_of_3_booleans'}, {'data': [[0, 0.5, 1], [0, 2.5, 5]], 'path': 'core/primitive/1d_data_series'}, {'data': {'value': 'example string'}, 'path': 'core/primitive/string'}, {'data': {'label': 'energy', 'units': 'eV'}, 'path': 'core/primitive/axis'}, {'data': [{'id': 1}, {'id': 2}], 'path': 'core/primitive/array_of_ids'}, {'data': {'value': 0.1}, 'path': 'core/primitive/scalar'}, {'data': {'authors': [{'affiliation': 'Exabyte Inc.', 'first': 'John', 'last': 'Doe'}], 'doi': '10.1000/xyz123'}, 'path': 'core/reference/literature'}, {'data': {'_id': 'nDAavgjrT5ezwFgod', 'owner': {'_id': 'HtxACY2wX4b2hS8Rv', 'cls': 'Account', 'slug': 'exabyte'}, 'title': 'My Calculation'}, 'path': 'core/reference/modeling'}, {'data': {'authors': [{'affiliation': 'Exabyte Inc.', 'first': 'John', 'last': 'Doe'}], 'conditions': [{'name': 'pressure', 'scalar': [{'value': '1.2'}, {'value': '3.3'}], 'units': 'kbar'}], 'method': 'DFT', 'references': [{'authors': [{'affiliation': 'Exabyte Inc.', 'first': 'John', 'last': 'Doe'}], 'doi': '10.1000/xyz123'}], 'timestamp': 141182979832, 'title': 'Experiment 1'}, 'path': 'core/reference/experiment'}, {'data': {'affiliation': 'Exabyte Inc.', 'first': 'John', 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a/src/py/mat3ra/esse/data/properties.py b/src/py/mat3ra/esse/data/properties.py index a13fc7c6d..a4f506daf 100644 --- a/src/py/mat3ra/esse/data/properties.py +++ b/src/py/mat3ra/esse/data/properties.py @@ -1,3 +1,3 @@ import json -PROPERTIES_MANIFEST = json.loads(json.dumps({'convergence_ionic': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/workflow/convergence/ionic', 'isMonitor': True}, 'convergence_electronic': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/workflow/convergence/electronic', 'isMonitor': True}, 'pressure': {'defaults': {'units': 'kbar'}, 'schemaId': 'properties-directory/scalar/pressure', 'isResult': True}, 'total_energy': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/total-energy', 'isResult': True}, 'surface_energy': {'defaults': {'units': 'eV/A^2'}, 'schemaId': 'properties-directory/scalar/surface-energy', 'isResult': True}, 'fermi_energy': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/fermi-energy', 'isResult': True}, 'total_force': {'defaults': {'units': 'eV/angstrom'}, 'schemaId': 'properties-directory/scalar/total-force', 'isResult': True}, 'zero_point_energy': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/zero-point-energy', 'isResult': True}, 'reaction_energy_barrier': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/reaction-energy-barrier', 'isResult': True}, 'electron_affinity': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/electron-affinity', 'isResult': True}, 'ionization_potential': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/ionization-potential', 'isResult': True}, 'valence_band_offset': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/scalar/valence-band-offset'}, 'phonon_dos': {'defaults': {'xAxis': {'label': 'frequency', 'units': 'cm-1'}, 'yAxis': {'label': 'Phonon DOS', 'units': 'states/cm-1'}}, 'schemaId': 'properties-directory/non-scalar/phonon-dos', 'isResult': True}, 'phonon_dispersions': {'defaults': {'xAxis': {'label': 'qpoints', 'units': 'crystal'}, 'yAxis': {'label': 'frequency', 'units': 'cm-1'}}, 'schemaId': 'properties-directory/non-scalar/phonon-dispersions', 'isResult': True}, 'total_energy_contributions': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/non-scalar/total-energy-contributions', 'isResult': True}, 'band_gaps': {'types': ['direct', 'indirect'], 'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/non-scalar/band-gaps', 'isResult': True}, 'stress_tensor': {'defaults': {'units': 'kbar'}, 'schemaId': 'properties-directory/non-scalar/stress-tensor', 'isResult': True}, 'band_structure': {'defaults': {'xAxis': {'label': 'kpoints', 'units': 'crystal'}, 'yAxis': {'label': 'energy', 'units': 'eV'}}, 'schemaId': 'properties-directory/non-scalar/band-structure', 'isResult': True}, 'density_of_states': {'defaults': {'xAxis': {'label': 'energy', 'units': 'eV'}, 'yAxis': {'label': 'density of states', 'units': 'states/unitcell'}}, 'schemaId': 'properties-directory/non-scalar/density-of-states', 'isResult': True}, 'reaction_energy_profile': {'defaults': {'xAxis': {'label': 'reaction coordinate'}, 'yAxis': {'label': 'energy', 'units': 'eV'}}, 'schemaId': 'properties-directory/non-scalar/reaction-energy-profile', 'isResult': True}, 'potential_profile': {'defaults': {'xAxis': {'label': 'z coordinate'}, 'yAxis': {'label': 'energy', 'units': 'eV'}}, 'schemaId': 'properties-directory/non-scalar/potential-profile', 'isResult': True}, 'charge_density_profile': {'defaults': {'xAxis': {'label': 'z coordinate'}, 'yAxis': {'label': 'charge density', 'units': 'e/A'}}, 'schemaId': 'properties-directory/non-scalar/charge-density-profile', 'isResult': True}, 'vibrational_spectrum': {'defaults': {'xAxis': {'label': 'wavenumber', 'units': 'cm-1'}, 'yAxis': {'label': 'Absorption coefficient', 'units': 'km/mol'}}, 'schemaId': 'properties-directory/non-scalar/vibrational-spectrum', 'isResult': True}, 'file_content': {'schemaId': 'properties-directory/non-scalar/file-content', 'isResult': True}, 'average_potential_profile': {'defaults': {'xAxis': {'label': 'z coordinate', 'units': 'angstrom'}, 'yAxis': {'label': 'energy', 'units': 'eV'}}, 'schemaId': 'properties-directory/non-scalar/average-potential-profile', 'isResult': True}, 'dielectric_tensor': {'schemaId': 'properties-directory/non-scalar/dielectric-tensor', 'isResult': True}, 'basis': {'defaults': {'units': 'angstrom'}, 'schemaId': 'properties-directory/structural/basis'}, 'lattice': {'defaults': {'units': 'angstrom'}, 'schemaId': 'properties-directory/structural/lattice'}, 'atomic_forces': {'defaults': {'units': 'eV/angstrom'}, 'schemaId': 'properties-directory/structural/atomic-forces', 'isResult': True}, 'atomic_constraints': {'schemaId': 'properties-directory/structural/basis/atomic-constraints'}, 'p-norm': {'schemaId': 'properties-directory/structural/p-norm'}, 'volume': {'defaults': {'units': 'angstrom^3'}, 'schemaId': 'properties-directory/structural/volume'}, 'symmetry': {'defaults': {'units': 'angstrom'}, 'schemaId': 'properties-directory/structural/symmetry'}, 'elemental_ratio': {'schemaId': 'properties-directory/structural/elemental-ratio'}, 'density': {'defaults': {'units': 'g/cm^3'}, 'schemaId': 'properties-directory/structural/density'}, 'magnetic_moments': {'defaults': {'units': 'uB'}, 'schemaId': 'properties-directory/structural/magnetic-moments', 'isResult': True}, 'bonds': {'defaults': {'units': 'angstrom'}, 'schemaId': 'properties-directory/structural/basis/bonds'}, 'inchi': {'schemaId': 'properties-directory/structural/inchi'}, 'inchi_key': {'schemaId': 'properties-directory/structural/inchi-key'}, 'material': {'schemaId': 'material'}, 'hubbard_u': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/non-scalar/hubbard-u', 'isResult': True}, 'hubbard_v': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/non-scalar/hubbard-v', 'isResult': True}, 'hubbard_v_nn': {'defaults': {'units': 'eV'}, 'schemaId': 'properties-directory/non-scalar/hubbard-v-nn', 'isResult': True}})) -RESULTS = json.loads(json.dumps(['pressure', 'total_energy', 'surface_energy', 'fermi_energy', 'total_force', 'zero_point_energy', 'reaction_energy_barrier', 'electron_affinity', 'ionization_potential', 'phonon_dos', 'phonon_dispersions', 'total_energy_contributions', 'band_gaps', 'stress_tensor', 'band_structure', 'density_of_states', 'reaction_energy_profile', 'potential_profile', 'charge_density_profile', 'vibrational_spectrum', 'file_content', 'average_potential_profile', 'dielectric_tensor', 'atomic_forces', 'magnetic_moments', 'hubbard_u', 'hubbard_v', 'hubbard_v_nn'])) +PROPERTIES_MANIFEST = json.loads(r'''{"convergence_ionic":{"defaults":{"units":"eV"},"schemaId":"properties-directory/workflow/convergence/ionic","isMonitor":true},"convergence_electronic":{"defaults":{"units":"eV"},"schemaId":"properties-directory/workflow/convergence/electronic","isMonitor":true},"pressure":{"defaults":{"units":"kbar"},"schemaId":"properties-directory/scalar/pressure","isResult":true},"total_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/total-energy","isResult":true},"surface_energy":{"defaults":{"units":"eV/A^2"},"schemaId":"properties-directory/scalar/surface-energy","isResult":true},"fermi_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/fermi-energy","isResult":true},"total_force":{"defaults":{"units":"eV/angstrom"},"schemaId":"properties-directory/scalar/total-force","isResult":true},"zero_point_energy":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/zero-point-energy","isResult":true},"reaction_energy_barrier":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/reaction-energy-barrier","isResult":true},"electron_affinity":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/electron-affinity","isResult":true},"ionization_potential":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/ionization-potential","isResult":true},"valence_band_offset":{"defaults":{"units":"eV"},"schemaId":"properties-directory/scalar/valence-band-offset"},"phonon_dos":{"defaults":{"xAxis":{"label":"frequency","units":"cm-1"},"yAxis":{"label":"Phonon DOS","units":"states/cm-1"}},"schemaId":"properties-directory/non-scalar/phonon-dos","isResult":true},"phonon_dispersions":{"defaults":{"xAxis":{"label":"qpoints","units":"crystal"},"yAxis":{"label":"frequency","units":"cm-1"}},"schemaId":"properties-directory/non-scalar/phonon-dispersions","isResult":true},"total_energy_contributions":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/total-energy-contributions","isResult":true},"band_gaps":{"types":["direct","indirect"],"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/band-gaps","isResult":true},"stress_tensor":{"defaults":{"units":"kbar"},"schemaId":"properties-directory/non-scalar/stress-tensor","isResult":true},"band_structure":{"defaults":{"xAxis":{"label":"kpoints","units":"crystal"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/band-structure","isResult":true},"density_of_states":{"defaults":{"xAxis":{"label":"energy","units":"eV"},"yAxis":{"label":"density of states","units":"states/unitcell"}},"schemaId":"properties-directory/non-scalar/density-of-states","isResult":true},"reaction_energy_profile":{"defaults":{"xAxis":{"label":"reaction coordinate"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/reaction-energy-profile","isResult":true},"potential_profile":{"defaults":{"xAxis":{"label":"z coordinate"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/potential-profile","isResult":true},"charge_density_profile":{"defaults":{"xAxis":{"label":"z coordinate"},"yAxis":{"label":"charge density","units":"e/A"}},"schemaId":"properties-directory/non-scalar/charge-density-profile","isResult":true},"vibrational_spectrum":{"defaults":{"xAxis":{"label":"wavenumber","units":"cm-1"},"yAxis":{"label":"Absorption coefficient","units":"km/mol"}},"schemaId":"properties-directory/non-scalar/vibrational-spectrum","isResult":true},"file_content":{"schemaId":"properties-directory/non-scalar/file-content","isResult":true},"average_potential_profile":{"defaults":{"xAxis":{"label":"z coordinate","units":"angstrom"},"yAxis":{"label":"energy","units":"eV"}},"schemaId":"properties-directory/non-scalar/average-potential-profile","isResult":true},"dielectric_tensor":{"schemaId":"properties-directory/non-scalar/dielectric-tensor","isResult":true},"basis":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/basis"},"lattice":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/lattice"},"atomic_forces":{"defaults":{"units":"eV/angstrom"},"schemaId":"properties-directory/structural/atomic-forces","isResult":true},"atomic_constraints":{"schemaId":"properties-directory/structural/basis/atomic-constraints"},"p-norm":{"schemaId":"properties-directory/structural/p-norm"},"volume":{"defaults":{"units":"angstrom^3"},"schemaId":"properties-directory/structural/volume"},"symmetry":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/symmetry"},"elemental_ratio":{"schemaId":"properties-directory/structural/elemental-ratio"},"density":{"defaults":{"units":"g/cm^3"},"schemaId":"properties-directory/structural/density"},"magnetic_moments":{"defaults":{"units":"uB"},"schemaId":"properties-directory/structural/magnetic-moments","isResult":true},"bonds":{"defaults":{"units":"angstrom"},"schemaId":"properties-directory/structural/basis/bonds"},"inchi":{"schemaId":"properties-directory/structural/inchi"},"inchi_key":{"schemaId":"properties-directory/structural/inchi-key"},"material":{"schemaId":"material"},"hubbard_u":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/hubbard-u","isResult":true},"hubbard_v":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/hubbard-v","isResult":true},"hubbard_v_nn":{"defaults":{"units":"eV"},"schemaId":"properties-directory/non-scalar/hubbard-v-nn","isResult":true}}''') +RESULTS = json.loads(r'''["pressure","total_energy","surface_energy","fermi_energy","total_force","zero_point_energy","reaction_energy_barrier","electron_affinity","ionization_potential","phonon_dos","phonon_dispersions","total_energy_contributions","band_gaps","stress_tensor","band_structure","density_of_states","reaction_energy_profile","potential_profile","charge_density_profile","vibrational_spectrum","file_content","average_potential_profile","dielectric_tensor","atomic_forces","magnetic_moments","hubbard_u","hubbard_v","hubbard_v_nn"]''') \ No newline at end of file diff --git a/src/py/mat3ra/esse/data/schemas.py b/src/py/mat3ra/esse/data/schemas.py index 4e5af8810..320470db0 100644 --- a/src/py/mat3ra/esse/data/schemas.py +++ b/src/py/mat3ra/esse/data/schemas.py @@ -1,2 +1,2 @@ import json -SCHEMAS = json.loads(json.dumps([{'$id': 'model', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'base model', 'type': 'object', 'properties': {'type': {'description': 'general type of the model, eg. `dft`', 'type': 'string'}, 'subtype': {'description': 'general subtype of the model, eg. `lda`', 'type': 'string'}, 'method': {'$id': 'method', 'title': 'base method', 'type': 'object', 'properties': {'type': {'description': 'general type of this method, eg. `pseudopotential`', 'type': 'string'}, 'subtype': {'description': 'general subtype of this method, eg. `ultra-soft`', 'type': 'string'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}, 'data': {'description': 'additional data specific to method, eg. array of pseudopotentials', 'type': 'object'}}, 'required': ['type', 'subtype']}}, 'additionalProperties': True, 'required': ['type', 'subtype', 'method']}, {'$id': 'workflow', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'workflow schema', 'type': 'object', 'allOf': [{'$id': 'workflow/base', 'title': 'base workflow schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-has-metadata', 'title': 'Named defaultable has metadata in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'system/metadata', 'title': 'metadata schema', 'type': 'object', 'properties': {'metadata': {'type': 'object'}}}]}], 'properties': {'properties': {'description': 'Array of characteristic properties calculated by this workflow (TODO: add enums)', 'type': 'array', 'items': {'description': 'property names, eg. `band_gaps`, `band_structure`', 'oneOf': [{'type': 'string'}, {'type': 'object'}]}}, 'isUsingDataset': {'description': 'Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.', 'type': 'boolean'}, 'workflows': {'description': 'Array of workflows with the same schema as the current one.', 'type': 'array', 'items': {'type': 'object'}}}}], 'properties': {'subworkflows': {'description': 'Array of subworkflows. Subworkflow can be an instance of workflow to allow for nesting', 'type': 'array', 'items': {'allOf': [{'$id': 'workflow/subworkflow', 'title': 'Subworkflow', 'type': 'object', 'allOf': [{'$id': 'workflow/base-flow', 'title': 'BaseFlow', 'type': 'object', 'properties': {'_id': {'description': 'subworkflow identity', 'type': 'string'}, 'name': {'description': 'Human-readable name of the subworkflow. e.g. Total-energy', 'type': 'string'}, 'properties': {'description': 'Array of characteristic properties calculated by this subworkflow', 'type': 'array', 'items': {'description': 'property names, eg. `band_gaps`, `band_structure`', 'oneOf': [{'type': 'string'}, {'type': 'object'}]}}, 'compute': {'description': 'compute parameters', 'oneOf': [{'$id': 'job/compute', 'title': 'compute arguments schema', 'description': 'Custom keywords prefixed with validate correspond to custom validation methods implemented downstream', 'type': 'object', 'properties': {'queue': {'description': 'Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.', 'type': 'string', 'enum': ['D', 'OR', 'OF', 'OFplus', 'SR', 'SF', 'SFplus', 'GPOF', 'GP2OF', 'GP4OF', 'GPSF', 'GP2SF', 'GP4SF', 'OR4', 'OR8', 'OR16', 'SR4', 'SR8', 'SR16', 'GOF', 'G4OF', 'G8OF', 'GSF', 'G4SF', 'G8SF']}, 'nodes': {'description': 'number of nodes used for the job inside the RMS.', 'type': 'integer'}, 'ppn': {'description': 'number of CPUs used for the job inside the RMS.', 'type': 'integer'}, 'timeLimit': {'description': "Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'", 'type': 'string'}, 'timeLimitType': {'description': 'Convention to use when reasoning about time limits', 'type': 'string', 'default': 'per single attempt', 'enum': ['per single attempt', 'compound']}, 'isRestartable': {'description': 'Job is allowed to restart on termination.', 'type': 'boolean', 'default': True}, 'notify': {'description': 'Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.', 'type': 'string'}, 'email': {'description': 'Email address to notify about job execution.', 'type': 'string'}, 'maxCPU': {'description': 'Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.', 'type': 'integer'}, 'arguments': {'description': 'Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere', 'allOf': [{'$id': 'software-directory/modeling/espresso/arguments', 'title': 'quantum espresso arguments schema', 'type': 'object', 'properties': {'nimage': {'description': 'Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'npools': {'description': 'Each image can be subpartitioned into `pools`, each taking care of a group of k-points.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'nband': {'description': 'Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'ntg': {'description': 'In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'ndiag': {'description': 'A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}}, 'additionalProperties': False}], 'default': {}}, 'cluster': {'description': 'Cluster where the job is executed. Optional on create. Required on job submission.', 'type': 'object', 'properties': {'fqdn': {'description': 'FQDN of the cluster. e.g. master-1-staging.exabyte.io', 'type': 'string'}, 'jid': {'description': "Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io", 'type': 'string'}}}, 'errors': {'description': 'Computation error. Optional. Appears only if something happens on jobs execution.', 'type': 'array', 'items': {'type': 'object', 'properties': {'domain': {'description': 'Domain of the error appearance (internal).', 'type': 'string', 'enum': ['rupy', 'alfred', 'celim', 'webapp']}, 'reason': {'description': 'Should be a short, unique, machine-readable error code string. e.g. FileNotFound', 'type': 'string'}, 'message': {'description': "Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'", 'type': 'string'}, 'traceback': {'description': 'Full machine-readable error traceback. e.g. FileNotFound', 'type': 'string'}}}}, 'excludeFilesPattern': {'description': 'A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix', 'type': 'string'}}, 'required': ['queue', 'nodes', 'ppn', 'timeLimit']}, {'type': 'null'}]}}, 'required': ['name', 'units']}], 'properties': {'units': {'description': 'Contains the Units of the subworkflow', 'type': 'array', 'items': {'$id': 'workflow/subworkflow/unit', 'title': 'workflow subworkflow unit schema', 'type': 'object', 'oneOf': [{'$id': 'workflow/unit/io', 'title': 'data IO unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['io']}, 'subtype': {'enum': ['input', 'output', 'dataFrame']}, 'source': {'enum': ['api', 'db', 'object_storage']}, 'input': {'type': 'array', 'items': {'anyOf': [{'$id': 'workflow/unit/io/api', 'title': 'data IO rest API input schema', 'type': 'object', 'properties': {'endpoint': {'description': 'rest API endpoint', 'type': 'string'}, 'endpoint_options': {'description': 'rest API endpoint options', 'type': 'object'}, 'name': {'description': 'the name of the variable in local scope to save the data under', 'type': 'string'}}, 'required': ['endpoint', 'endpoint_options'], 'additionalProperties': True}, {'$id': 'workflow/unit/io/db', 'title': 'data IO database input/output schema', 'type': 'object', 'oneOf': [{'properties': {'ids': {'description': 'IDs of item to retrieve from db', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['ids'], 'additionalProperties': True}, {'properties': {'collection': {'description': 'db collection name', 'type': 'string'}, 'draft': {'description': 'whether the result should be saved as draft', 'type': 'boolean', 'default': True}}, 'required': ['collection', 'draft'], 'additionalProperties': True}]}, {'$id': 'workflow/unit/io/object-storage', 'title': 'object_storage io schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/file-metadata', 'title': 'file_metadata', 'type': 'object', 'properties': {'pathname': {'description': 'Relative path to the directory that contains the file.', 'type': 'string'}, 'basename': {'description': 'Basename of the file', 'type': 'string', '$comment': 'isGenerative:true'}, 'filetype': {'description': 'What kind of file this is, e.g. image / text', 'type': 'string'}}}], 'properties': {'objectData': {'$id': 'core/reusable/object-storage-container-data', 'title': 'Object Storage Container Data', 'type': 'object', 'properties': {'CONTAINER': {'description': 'Object storage container for the file', 'type': 'string'}, 'NAME': {'description': 'Name of the file inside the object storage bucket', 'type': 'string'}, 'PROVIDER': {'description': 'Object storage provider', 'type': 'string'}, 'REGION': {'description': 'Region for the object container specified in Container', 'type': 'string'}, 'SIZE': {'description': 'Size of the file in bytes', 'type': 'integer'}, 'TIMESTAMP': {'description': 'Unix timestamp showing when the file was last modified', 'type': 'string'}}}, 'overwrite': {'description': 'if a file with the same filename already exists, whether to overwrite the old file', 'type': 'boolean', 'default': False}}, 'required': ['objectData'], 'additionalProperties': True}]}}}, 'required': ['subtype', 'source', 'input']}, {'$id': 'workflow/unit/reduce', 'title': 'reduce unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['reduce']}, 'mapFlowchartId': {'description': 'corresponding map unit flowchart ID', 'type': 'string'}, 'input': {'description': 'input information for reduce unit', 'type': 'array', 'items': {'type': 'object', 'properties': {'operation': {'description': 'reduce operation, e.g. aggregate', 'type': 'string'}, 'arguments': {'description': 'arguments which are passed to reduce operation function', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['operation', 'arguments']}}}, 'required': ['mapFlowchartId', 'input']}, {'$id': 'workflow/unit/condition', 'title': 'condition unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['condition']}, 'input': {'description': 'Input information for condition.', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemScope', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}}, 'statement': {'description': "Condition statement. e.g. 'abs(x-total_energy) < 1e-5'", 'type': 'string'}, 'then': {'description': 'Flowchart ID reference for `then` part of the condition.', 'type': 'string'}, 'else': {'description': 'Flowchart ID reference for `else` part of the condition.', 'type': 'string'}, 'maxOccurrences': {'description': 'Maximum occurrence of the condition, usable for loops.', 'type': 'integer'}, 'throwException': {'description': 'Throw exception on reaching to maximum occurence.', 'type': 'boolean'}}, 'required': ['input', 'statement', 'then', 'else', 'maxOccurrences']}, {'$id': 'workflow/unit/assertion', 'title': 'assertion unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['assertion']}, 'statement': {'type': 'string', 'description': 'The statement to be evaluated'}, 'errorMessage': {'type': 'string', 'description': 'The error message to be displayed if the assertion fails'}}, 'required': ['name', 'statement']}, {'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}, {'$id': 'workflow/unit/assignment', 'title': 'assignment unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'system/scope', 'title': 'scope schema', 'type': 'object', 'properties': {'scope': {'type': 'string'}}}], 'properties': {'type': {'enum': ['assignment']}, 'input': {'description': 'Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemScope', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}}, 'operand': {'description': "Name of the global variable. e.g. 'x'", 'type': 'string'}, 'value': {'description': "Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)", 'oneOf': [{'type': 'string'}, {'type': 'boolean'}, {'type': 'number'}]}}, 'required': ['name', 'operand', 'value']}, {'$id': 'workflow/unit/processing', 'title': 'processing unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['processing']}, 'operation': {'description': 'Contains information about the operation used.', 'type': 'string'}, 'operationType': {'description': 'Contains information about the specific type of the operation used.', 'type': 'string'}, 'inputData': {'description': 'unit input (type to be specified by the child units)'}}, 'required': ['operation', 'operationType', 'inputData']}], 'discriminator': {'propertyName': 'type'}, 'required': ['type']}}, 'model': {'description': 'Model used inside the subworkflow', '$id': 'model', 'title': 'base model', 'type': 'object', 'properties': {'type': {'description': 'general type of the model, eg. `dft`', 'type': 'string'}, 'subtype': {'description': 'general subtype of the model, eg. `lda`', 'type': 'string'}, 'method': {'$id': 'method', 'title': 'base method', 'type': 'object', 'properties': {'type': {'description': 'general type of this method, eg. `pseudopotential`', 'type': 'string'}, 'subtype': {'description': 'general subtype of this method, eg. `ultra-soft`', 'type': 'string'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}, 'data': {'description': 'additional data specific to method, eg. array of pseudopotentials', 'type': 'object'}}, 'required': ['type', 'subtype']}}, 'additionalProperties': True, 'required': ['type', 'subtype', 'method']}, 'application': {'description': 'information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'isDraft': {'description': 'Defines whether to store the results/properties extracted in this unit to properties collection', 'type': 'boolean', 'default': False}}, 'required': ['model', 'application']}]}}, 'units': {'description': 'Contains the Units of the Workflow', 'type': 'array', 'items': {'$id': 'workflow/unit', 'title': 'workflow unit schema', 'type': 'object', 'oneOf': [{'$id': 'workflow/unit/io', 'title': 'data IO unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['io']}, 'subtype': {'enum': ['input', 'output', 'dataFrame']}, 'source': {'enum': ['api', 'db', 'object_storage']}, 'input': {'type': 'array', 'items': {'anyOf': [{'$id': 'workflow/unit/io/api', 'title': 'data IO rest API input schema', 'type': 'object', 'properties': {'endpoint': {'description': 'rest API endpoint', 'type': 'string'}, 'endpoint_options': {'description': 'rest API endpoint options', 'type': 'object'}, 'name': {'description': 'the name of the variable in local scope to save the data under', 'type': 'string'}}, 'required': ['endpoint', 'endpoint_options'], 'additionalProperties': True}, {'$id': 'workflow/unit/io/db', 'title': 'data IO database input/output schema', 'type': 'object', 'oneOf': [{'properties': {'ids': {'description': 'IDs of item to retrieve from db', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['ids'], 'additionalProperties': True}, {'properties': {'collection': {'description': 'db collection name', 'type': 'string'}, 'draft': {'description': 'whether the result should be saved as draft', 'type': 'boolean', 'default': True}}, 'required': ['collection', 'draft'], 'additionalProperties': True}]}, {'$id': 'workflow/unit/io/object-storage', 'title': 'object_storage io schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/file-metadata', 'title': 'file_metadata', 'type': 'object', 'properties': {'pathname': {'description': 'Relative path to the directory that contains the file.', 'type': 'string'}, 'basename': {'description': 'Basename of the file', 'type': 'string', '$comment': 'isGenerative:true'}, 'filetype': {'description': 'What kind of file this is, e.g. image / text', 'type': 'string'}}}], 'properties': {'objectData': {'$id': 'core/reusable/object-storage-container-data', 'title': 'Object Storage Container Data', 'type': 'object', 'properties': {'CONTAINER': {'description': 'Object storage container for the file', 'type': 'string'}, 'NAME': {'description': 'Name of the file inside the object storage bucket', 'type': 'string'}, 'PROVIDER': {'description': 'Object storage provider', 'type': 'string'}, 'REGION': {'description': 'Region for the object container specified in Container', 'type': 'string'}, 'SIZE': {'description': 'Size of the file in bytes', 'type': 'integer'}, 'TIMESTAMP': {'description': 'Unix timestamp showing when the file was last modified', 'type': 'string'}}}, 'overwrite': {'description': 'if a file with the same filename already exists, whether to overwrite the old file', 'type': 'boolean', 'default': False}}, 'required': ['objectData'], 'additionalProperties': True}]}}}, 'required': ['subtype', 'source', 'input']}, {'$id': 'workflow/unit/reduce', 'title': 'reduce unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['reduce']}, 'mapFlowchartId': {'description': 'corresponding map unit flowchart ID', 'type': 'string'}, 'input': {'description': 'input information for reduce unit', 'type': 'array', 'items': {'type': 'object', 'properties': {'operation': {'description': 'reduce operation, e.g. aggregate', 'type': 'string'}, 'arguments': {'description': 'arguments which are passed to reduce operation function', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['operation', 'arguments']}}}, 'required': ['mapFlowchartId', 'input']}, {'$id': 'workflow/unit/condition', 'title': 'condition unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['condition']}, 'input': {'description': 'Input information for condition.', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemScope', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}}, 'statement': {'description': "Condition statement. e.g. 'abs(x-total_energy) < 1e-5'", 'type': 'string'}, 'then': {'description': 'Flowchart ID reference for `then` part of the condition.', 'type': 'string'}, 'else': {'description': 'Flowchart ID reference for `else` part of the condition.', 'type': 'string'}, 'maxOccurrences': {'description': 'Maximum occurrence of the condition, usable for loops.', 'type': 'integer'}, 'throwException': {'description': 'Throw exception on reaching to maximum occurence.', 'type': 'boolean'}}, 'required': ['input', 'statement', 'then', 'else', 'maxOccurrences']}, {'$id': 'workflow/unit/assertion', 'title': 'assertion unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['assertion']}, 'statement': {'type': 'string', 'description': 'The statement to be evaluated'}, 'errorMessage': {'type': 'string', 'description': 'The error message to be displayed if the assertion fails'}}, 'required': ['name', 'statement']}, {'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}, {'$id': 'workflow/unit/assignment', 'title': 'assignment unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'system/scope', 'title': 'scope schema', 'type': 'object', 'properties': {'scope': {'type': 'string'}}}], 'properties': {'type': {'enum': ['assignment']}, 'input': {'description': 'Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemScope', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}}, 'operand': {'description': "Name of the global variable. e.g. 'x'", 'type': 'string'}, 'value': {'description': "Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)", 'oneOf': [{'type': 'string'}, {'type': 'boolean'}, {'type': 'number'}]}}, 'required': ['name', 'operand', 'value']}, {'$id': 'workflow/unit/processing', 'title': 'processing unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['processing']}, 'operation': {'description': 'Contains information about the operation used.', 'type': 'string'}, 'operationType': {'description': 'Contains information about the specific type of the operation used.', 'type': 'string'}, 'inputData': {'description': 'unit input (type to be specified by the child units)'}}, 'required': ['operation', 'operationType', 'inputData']}, {'$id': 'workflow/unit/map', 'title': 'map unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['map']}, 'workflowId': {'description': 'Id of workflow to run inside map', 'type': 'string'}, 'input': {'description': 'Input information for map.', 'type': 'object', 'properties': {'target': {'description': 'Name of the target variable to substitute using the values below. e.g. K_POINTS', 'type': 'string'}, 'scope': {'description': 'Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.', 'type': 'string'}, 'name': {'description': 'Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.', 'type': 'string'}, 'values': {'description': 'Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution', 'type': 'array', 'items': {'oneOf': [{'type': 'string'}, {'type': 'number'}, {'type': 'object'}]}}, 'useValues': {'type': 'boolean'}}, 'required': ['target']}}, 'required': ['input', 'workflowId']}, {'$id': 'workflow/unit/subworkflow', 'title': 'subworkflow unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['subworkflow']}}}], 'discriminator': {'propertyName': 'type'}, 'required': ['type']}}}, 'required': ['units', 'subworkflows']}, {'$id': 'project', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'project schema', 'type': 'object', 'allOf': [{'description': 'in-memory entity', '$id': 'in-memory-entity/named-defaultable-has-metadata', 'title': 'Named defaultable has metadata in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'system/metadata', 'title': 'metadata schema', 'type': 'object', 'properties': {'metadata': {'type': 'object'}}}]}], 'properties': {'gid': {'description': 'project GID', 'type': 'number'}, 'clusterBasedChargeRates': {'description': 'charge rates info for project', 'type': 'array', 'items': {'type': 'object', 'properties': {'rate': {'type': 'number'}, 'timestamp': {'type': 'number'}, 'hostname': {'type': 'string'}}}}, 'isExternal': {'type': 'boolean', 'default': False}}}, {'$id': 'job', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'job schema', 'type': 'object', 'allOf': [{'$id': 'job/base', 'title': 'job base schema', 'type': 'object', 'allOf': [{'description': 'in-memory entity', '$id': 'in-memory-entity/named-defaultable-has-metadata', 'title': 'Named defaultable has metadata in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'system/metadata', 'title': 'metadata schema', 'type': 'object', 'properties': {'metadata': {'type': 'object'}}}]}], 'properties': {'rmsId': {'description': 'Identity used to track jobs originated from command-line', 'type': 'string'}, 'status': {'description': 'job status', 'enum': ['pre-submission', 'queued', 'submitted', 'active', 'finished', 'terminate-queued', 'terminated', 'error', 'deleted', 'timeout']}, 'startTime': {'description': 'Approximate start time of the job. e.g. within 10 min', 'type': 'string'}, 'workDir': {'description': 'The path to the working directory of this job, when the job originates from command-line', 'type': 'string'}, 'compute': {'description': 'Custom keywords prefixed with validate correspond to custom validation methods implemented downstream', '$id': 'job/compute', 'title': 'compute arguments schema', 'type': 'object', 'properties': {'queue': {'description': 'Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.', 'type': 'string', 'enum': ['D', 'OR', 'OF', 'OFplus', 'SR', 'SF', 'SFplus', 'GPOF', 'GP2OF', 'GP4OF', 'GPSF', 'GP2SF', 'GP4SF', 'OR4', 'OR8', 'OR16', 'SR4', 'SR8', 'SR16', 'GOF', 'G4OF', 'G8OF', 'GSF', 'G4SF', 'G8SF']}, 'nodes': {'description': 'number of nodes used for the job inside the RMS.', 'type': 'integer'}, 'ppn': {'description': 'number of CPUs used for the job inside the RMS.', 'type': 'integer'}, 'timeLimit': {'description': "Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'", 'type': 'string'}, 'timeLimitType': {'description': 'Convention to use when reasoning about time limits', 'type': 'string', 'default': 'per single attempt', 'enum': ['per single attempt', 'compound']}, 'isRestartable': {'description': 'Job is allowed to restart on termination.', 'type': 'boolean', 'default': True}, 'notify': {'description': 'Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.', 'type': 'string'}, 'email': {'description': 'Email address to notify about job execution.', 'type': 'string'}, 'maxCPU': {'description': 'Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.', 'type': 'integer'}, 'arguments': {'description': 'Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere', 'allOf': [{'$id': 'software-directory/modeling/espresso/arguments', 'title': 'quantum espresso arguments schema', 'type': 'object', 'properties': {'nimage': {'description': 'Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'npools': {'description': 'Each image can be subpartitioned into `pools`, each taking care of a group of k-points.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'nband': {'description': 'Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'ntg': {'description': 'In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'ndiag': {'description': 'A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}}, 'additionalProperties': False}], 'default': {}}, 'cluster': {'description': 'Cluster where the job is executed. Optional on create. Required on job submission.', 'type': 'object', 'properties': {'fqdn': {'description': 'FQDN of the cluster. e.g. master-1-staging.exabyte.io', 'type': 'string'}, 'jid': {'description': "Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io", 'type': 'string'}}}, 'errors': {'description': 'Computation error. Optional. Appears only if something happens on jobs execution.', 'type': 'array', 'items': {'type': 'object', 'properties': {'domain': {'description': 'Domain of the error appearance (internal).', 'type': 'string', 'enum': ['rupy', 'alfred', 'celim', 'webapp']}, 'reason': {'description': 'Should be a short, unique, machine-readable error code string. e.g. FileNotFound', 'type': 'string'}, 'message': {'description': "Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'", 'type': 'string'}, 'traceback': {'description': 'Full machine-readable error traceback. e.g. FileNotFound', 'type': 'string'}}}}, 'excludeFilesPattern': {'description': 'A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix', 'type': 'string'}}, 'required': ['queue', 'nodes', 'ppn', 'timeLimit']}, '_project': {'description': 'Subset of the full information about the project that this job belongs to.', '$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}, '_material': {'description': 'Subset of the full information about the materials used inside this job.', '$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}, 'parent': {'description': 'Subset of the full information about the parent job for the job. Only a job from the same project can be assigned as a parent one.', '$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}, 'runtimeContext': {'description': 'Context variables that the job will have access to at runtime', 'type': 'object'}, 'scopeTrack': {'description': 'history of the workflow scope on each update', 'type': 'array', 'items': {'type': 'object', 'properties': {'repetition': {'type': 'number'}, 'scope': {'$id': 'workflow/scope', 'title': 'workflow scope schema', 'type': 'object', 'properties': {'global': {'type': 'object', 'additionalProperties': True}, 'local': {'type': 'object', 'additionalProperties': True}}, 'required': ['global', 'local']}}}}}, 'required': ['status', 'compute', '_project']}], 'properties': {'workflow': {'description': 'Arch-workflow for the job', '$id': 'workflow', 'title': 'workflow schema', 'type': 'object', 'allOf': [{'$id': 'workflow/base', 'title': 'base workflow schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-has-metadata', 'title': 'Named defaultable has metadata in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'system/metadata', 'title': 'metadata schema', 'type': 'object', 'properties': {'metadata': {'type': 'object'}}}]}], 'properties': {'properties': {'description': 'Array of characteristic properties calculated by this workflow (TODO: add enums)', 'type': 'array', 'items': {'description': 'property names, eg. `band_gaps`, `band_structure`', 'oneOf': [{'type': 'string'}, {'type': 'object'}]}}, 'isUsingDataset': {'description': 'Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.', 'type': 'boolean'}, 'workflows': {'description': 'Array of workflows with the same schema as the current one.', 'type': 'array', 'items': {'type': 'object'}}}}], 'properties': {'subworkflows': {'description': 'Array of subworkflows. Subworkflow can be an instance of workflow to allow for nesting', 'type': 'array', 'items': {'allOf': [{'$id': 'workflow/subworkflow', 'title': 'Subworkflow', 'type': 'object', 'allOf': [{'$id': 'workflow/base-flow', 'title': 'BaseFlow', 'type': 'object', 'properties': {'_id': {'description': 'subworkflow identity', 'type': 'string'}, 'name': {'description': 'Human-readable name of the subworkflow. e.g. Total-energy', 'type': 'string'}, 'properties': {'description': 'Array of characteristic properties calculated by this subworkflow', 'type': 'array', 'items': {'description': 'property names, eg. `band_gaps`, `band_structure`', 'oneOf': [{'type': 'string'}, {'type': 'object'}]}}, 'compute': {'description': 'compute parameters', 'oneOf': [{'$id': 'job/compute', 'title': 'compute arguments schema', 'description': 'Custom keywords prefixed with validate correspond to custom validation methods implemented downstream', 'type': 'object', 'properties': {'queue': {'description': 'Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.', 'type': 'string', 'enum': ['D', 'OR', 'OF', 'OFplus', 'SR', 'SF', 'SFplus', 'GPOF', 'GP2OF', 'GP4OF', 'GPSF', 'GP2SF', 'GP4SF', 'OR4', 'OR8', 'OR16', 'SR4', 'SR8', 'SR16', 'GOF', 'G4OF', 'G8OF', 'GSF', 'G4SF', 'G8SF']}, 'nodes': {'description': 'number of nodes used for the job inside the RMS.', 'type': 'integer'}, 'ppn': {'description': 'number of CPUs used for the job inside the RMS.', 'type': 'integer'}, 'timeLimit': {'description': "Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'", 'type': 'string'}, 'timeLimitType': {'description': 'Convention to use when reasoning about time limits', 'type': 'string', 'default': 'per single attempt', 'enum': ['per single attempt', 'compound']}, 'isRestartable': {'description': 'Job is allowed to restart on termination.', 'type': 'boolean', 'default': True}, 'notify': {'description': 'Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.', 'type': 'string'}, 'email': {'description': 'Email address to notify about job execution.', 'type': 'string'}, 'maxCPU': {'description': 'Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.', 'type': 'integer'}, 'arguments': {'description': 'Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere', 'allOf': [{'$id': 'software-directory/modeling/espresso/arguments', 'title': 'quantum espresso arguments schema', 'type': 'object', 'properties': {'nimage': {'description': 'Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'npools': {'description': 'Each image can be subpartitioned into `pools`, each taking care of a group of k-points.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'nband': {'description': 'Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'ntg': {'description': 'In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'ndiag': {'description': 'A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}}, 'additionalProperties': False}], 'default': {}}, 'cluster': {'description': 'Cluster where the job is executed. Optional on create. Required on job submission.', 'type': 'object', 'properties': {'fqdn': {'description': 'FQDN of the cluster. e.g. master-1-staging.exabyte.io', 'type': 'string'}, 'jid': {'description': "Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io", 'type': 'string'}}}, 'errors': {'description': 'Computation error. Optional. Appears only if something happens on jobs execution.', 'type': 'array', 'items': {'type': 'object', 'properties': {'domain': {'description': 'Domain of the error appearance (internal).', 'type': 'string', 'enum': ['rupy', 'alfred', 'celim', 'webapp']}, 'reason': {'description': 'Should be a short, unique, machine-readable error code string. e.g. FileNotFound', 'type': 'string'}, 'message': {'description': "Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'", 'type': 'string'}, 'traceback': {'description': 'Full machine-readable error traceback. e.g. FileNotFound', 'type': 'string'}}}}, 'excludeFilesPattern': {'description': 'A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix', 'type': 'string'}}, 'required': ['queue', 'nodes', 'ppn', 'timeLimit']}, {'type': 'null'}]}}, 'required': ['name', 'units']}], 'properties': {'units': {'description': 'Contains the Units of the subworkflow', 'type': 'array', 'items': {'$id': 'workflow/subworkflow/unit', 'title': 'workflow subworkflow unit schema', 'type': 'object', 'oneOf': [{'$id': 'workflow/unit/io', 'title': 'data IO unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['io']}, 'subtype': {'enum': ['input', 'output', 'dataFrame']}, 'source': {'enum': ['api', 'db', 'object_storage']}, 'input': {'type': 'array', 'items': {'anyOf': [{'$id': 'workflow/unit/io/api', 'title': 'data IO rest API input schema', 'type': 'object', 'properties': {'endpoint': {'description': 'rest API endpoint', 'type': 'string'}, 'endpoint_options': {'description': 'rest API endpoint options', 'type': 'object'}, 'name': {'description': 'the name of the variable in local scope to save the data under', 'type': 'string'}}, 'required': ['endpoint', 'endpoint_options'], 'additionalProperties': True}, {'$id': 'workflow/unit/io/db', 'title': 'data IO database input/output schema', 'type': 'object', 'oneOf': [{'properties': {'ids': {'description': 'IDs of item to retrieve from db', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['ids'], 'additionalProperties': True}, {'properties': {'collection': {'description': 'db collection name', 'type': 'string'}, 'draft': {'description': 'whether the result should be saved as draft', 'type': 'boolean', 'default': True}}, 'required': ['collection', 'draft'], 'additionalProperties': True}]}, {'$id': 'workflow/unit/io/object-storage', 'title': 'object_storage io schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/file-metadata', 'title': 'file_metadata', 'type': 'object', 'properties': {'pathname': {'description': 'Relative path to the directory that contains the file.', 'type': 'string'}, 'basename': {'description': 'Basename of the file', 'type': 'string', '$comment': 'isGenerative:true'}, 'filetype': {'description': 'What kind of file this is, e.g. image / text', 'type': 'string'}}}], 'properties': {'objectData': {'$id': 'core/reusable/object-storage-container-data', 'title': 'Object Storage Container Data', 'type': 'object', 'properties': {'CONTAINER': {'description': 'Object storage container for the file', 'type': 'string'}, 'NAME': {'description': 'Name of the file inside the object storage bucket', 'type': 'string'}, 'PROVIDER': {'description': 'Object storage provider', 'type': 'string'}, 'REGION': {'description': 'Region for the object container specified in Container', 'type': 'string'}, 'SIZE': {'description': 'Size of the file in bytes', 'type': 'integer'}, 'TIMESTAMP': {'description': 'Unix timestamp showing when the file was last modified', 'type': 'string'}}}, 'overwrite': {'description': 'if a file with the same filename already exists, whether to overwrite the old file', 'type': 'boolean', 'default': False}}, 'required': ['objectData'], 'additionalProperties': True}]}}}, 'required': ['subtype', 'source', 'input']}, {'$id': 'workflow/unit/reduce', 'title': 'reduce unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['reduce']}, 'mapFlowchartId': {'description': 'corresponding map unit flowchart ID', 'type': 'string'}, 'input': {'description': 'input information for reduce unit', 'type': 'array', 'items': {'type': 'object', 'properties': {'operation': {'description': 'reduce operation, e.g. aggregate', 'type': 'string'}, 'arguments': {'description': 'arguments which are passed to reduce operation function', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['operation', 'arguments']}}}, 'required': ['mapFlowchartId', 'input']}, {'$id': 'workflow/unit/condition', 'title': 'condition unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['condition']}, 'input': {'description': 'Input information for condition.', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemScope', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}}, 'statement': {'description': "Condition statement. e.g. 'abs(x-total_energy) < 1e-5'", 'type': 'string'}, 'then': {'description': 'Flowchart ID reference for `then` part of the condition.', 'type': 'string'}, 'else': {'description': 'Flowchart ID reference for `else` part of the condition.', 'type': 'string'}, 'maxOccurrences': {'description': 'Maximum occurrence of the condition, usable for loops.', 'type': 'integer'}, 'throwException': {'description': 'Throw exception on reaching to maximum occurence.', 'type': 'boolean'}}, 'required': ['input', 'statement', 'then', 'else', 'maxOccurrences']}, {'$id': 'workflow/unit/assertion', 'title': 'assertion unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['assertion']}, 'statement': {'type': 'string', 'description': 'The statement to be evaluated'}, 'errorMessage': {'type': 'string', 'description': 'The error message to be displayed if the assertion fails'}}, 'required': ['name', 'statement']}, {'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}, {'$id': 'workflow/unit/assignment', 'title': 'assignment unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'system/scope', 'title': 'scope schema', 'type': 'object', 'properties': {'scope': {'type': 'string'}}}], 'properties': {'type': {'enum': ['assignment']}, 'input': {'description': 'Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemScope', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}}, 'operand': {'description': "Name of the global variable. e.g. 'x'", 'type': 'string'}, 'value': {'description': "Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)", 'oneOf': [{'type': 'string'}, {'type': 'boolean'}, {'type': 'number'}]}}, 'required': ['name', 'operand', 'value']}, {'$id': 'workflow/unit/processing', 'title': 'processing unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['processing']}, 'operation': {'description': 'Contains information about the operation used.', 'type': 'string'}, 'operationType': {'description': 'Contains information about the specific type of the operation used.', 'type': 'string'}, 'inputData': {'description': 'unit input (type to be specified by the child units)'}}, 'required': ['operation', 'operationType', 'inputData']}], 'discriminator': {'propertyName': 'type'}, 'required': ['type']}}, 'model': {'description': 'Model used inside the subworkflow', '$id': 'model', 'title': 'base model', 'type': 'object', 'properties': {'type': {'description': 'general type of the model, eg. `dft`', 'type': 'string'}, 'subtype': {'description': 'general subtype of the model, eg. `lda`', 'type': 'string'}, 'method': {'$id': 'method', 'title': 'base method', 'type': 'object', 'properties': {'type': {'description': 'general type of this method, eg. `pseudopotential`', 'type': 'string'}, 'subtype': {'description': 'general subtype of this method, eg. `ultra-soft`', 'type': 'string'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}, 'data': {'description': 'additional data specific to method, eg. array of pseudopotentials', 'type': 'object'}}, 'required': ['type', 'subtype']}}, 'additionalProperties': True, 'required': ['type', 'subtype', 'method']}, 'application': {'description': 'information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'isDraft': {'description': 'Defines whether to store the results/properties extracted in this unit to properties collection', 'type': 'boolean', 'default': False}}, 'required': ['model', 'application']}]}}, 'units': {'description': 'Contains the Units of the Workflow', 'type': 'array', 'items': {'$id': 'workflow/unit', 'title': 'workflow unit schema', 'type': 'object', 'oneOf': [{'$id': 'workflow/unit/io', 'title': 'data IO unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['io']}, 'subtype': {'enum': ['input', 'output', 'dataFrame']}, 'source': {'enum': ['api', 'db', 'object_storage']}, 'input': {'type': 'array', 'items': {'anyOf': [{'$id': 'workflow/unit/io/api', 'title': 'data IO rest API input schema', 'type': 'object', 'properties': {'endpoint': {'description': 'rest API endpoint', 'type': 'string'}, 'endpoint_options': {'description': 'rest API endpoint options', 'type': 'object'}, 'name': {'description': 'the name of the variable in local scope to save the data under', 'type': 'string'}}, 'required': ['endpoint', 'endpoint_options'], 'additionalProperties': True}, {'$id': 'workflow/unit/io/db', 'title': 'data IO database input/output schema', 'type': 'object', 'oneOf': [{'properties': {'ids': {'description': 'IDs of item to retrieve from db', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['ids'], 'additionalProperties': True}, {'properties': {'collection': {'description': 'db collection name', 'type': 'string'}, 'draft': {'description': 'whether the result should be saved as draft', 'type': 'boolean', 'default': True}}, 'required': ['collection', 'draft'], 'additionalProperties': True}]}, {'$id': 'workflow/unit/io/object-storage', 'title': 'object_storage io schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/file-metadata', 'title': 'file_metadata', 'type': 'object', 'properties': {'pathname': {'description': 'Relative path to the directory that contains the file.', 'type': 'string'}, 'basename': {'description': 'Basename of the file', 'type': 'string', '$comment': 'isGenerative:true'}, 'filetype': {'description': 'What kind of file this is, e.g. image / text', 'type': 'string'}}}], 'properties': {'objectData': {'$id': 'core/reusable/object-storage-container-data', 'title': 'Object Storage Container Data', 'type': 'object', 'properties': {'CONTAINER': {'description': 'Object storage container for the file', 'type': 'string'}, 'NAME': {'description': 'Name of the file inside the object storage bucket', 'type': 'string'}, 'PROVIDER': {'description': 'Object storage provider', 'type': 'string'}, 'REGION': {'description': 'Region for the object container specified in Container', 'type': 'string'}, 'SIZE': {'description': 'Size of the file in bytes', 'type': 'integer'}, 'TIMESTAMP': {'description': 'Unix timestamp showing when the file was last modified', 'type': 'string'}}}, 'overwrite': {'description': 'if a file with the same filename already exists, whether to overwrite the old file', 'type': 'boolean', 'default': False}}, 'required': ['objectData'], 'additionalProperties': True}]}}}, 'required': ['subtype', 'source', 'input']}, {'$id': 'workflow/unit/reduce', 'title': 'reduce unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['reduce']}, 'mapFlowchartId': {'description': 'corresponding map unit flowchart ID', 'type': 'string'}, 'input': {'description': 'input information for reduce unit', 'type': 'array', 'items': {'type': 'object', 'properties': {'operation': {'description': 'reduce operation, e.g. aggregate', 'type': 'string'}, 'arguments': {'description': 'arguments which are passed to reduce operation function', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['operation', 'arguments']}}}, 'required': ['mapFlowchartId', 'input']}, {'$id': 'workflow/unit/condition', 'title': 'condition unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['condition']}, 'input': {'description': 'Input information for condition.', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemScope', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}}, 'statement': {'description': "Condition statement. e.g. 'abs(x-total_energy) < 1e-5'", 'type': 'string'}, 'then': {'description': 'Flowchart ID reference for `then` part of the condition.', 'type': 'string'}, 'else': {'description': 'Flowchart ID reference for `else` part of the condition.', 'type': 'string'}, 'maxOccurrences': {'description': 'Maximum occurrence of the condition, usable for loops.', 'type': 'integer'}, 'throwException': {'description': 'Throw exception on reaching to maximum occurence.', 'type': 'boolean'}}, 'required': ['input', 'statement', 'then', 'else', 'maxOccurrences']}, {'$id': 'workflow/unit/assertion', 'title': 'assertion unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['assertion']}, 'statement': {'type': 'string', 'description': 'The statement to be evaluated'}, 'errorMessage': {'type': 'string', 'description': 'The error message to be displayed if the assertion fails'}}, 'required': ['name', 'statement']}, {'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}, {'$id': 'workflow/unit/assignment', 'title': 'assignment unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'system/scope', 'title': 'scope schema', 'type': 'object', 'properties': {'scope': {'type': 'string'}}}], 'properties': {'type': {'enum': ['assignment']}, 'input': {'description': 'Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemScope', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}}, 'operand': {'description': "Name of the global variable. e.g. 'x'", 'type': 'string'}, 'value': {'description': "Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)", 'oneOf': [{'type': 'string'}, {'type': 'boolean'}, {'type': 'number'}]}}, 'required': ['name', 'operand', 'value']}, {'$id': 'workflow/unit/processing', 'title': 'processing unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['processing']}, 'operation': {'description': 'Contains information about the operation used.', 'type': 'string'}, 'operationType': {'description': 'Contains information about the specific type of the operation used.', 'type': 'string'}, 'inputData': {'description': 'unit input (type to be specified by the child units)'}}, 'required': ['operation', 'operationType', 'inputData']}, {'$id': 'workflow/unit/map', 'title': 'map unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['map']}, 'workflowId': {'description': 'Id of workflow to run inside map', 'type': 'string'}, 'input': {'description': 'Input information for map.', 'type': 'object', 'properties': {'target': {'description': 'Name of the target variable to substitute using the values below. e.g. K_POINTS', 'type': 'string'}, 'scope': {'description': 'Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.', 'type': 'string'}, 'name': {'description': 'Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.', 'type': 'string'}, 'values': {'description': 'Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution', 'type': 'array', 'items': {'oneOf': [{'type': 'string'}, {'type': 'number'}, {'type': 'object'}]}}, 'useValues': {'type': 'boolean'}}, 'required': ['target']}}, 'required': ['input', 'workflowId']}, {'$id': 'workflow/unit/subworkflow', 'title': 'subworkflow unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['subworkflow']}}}], 'discriminator': {'propertyName': 'type'}, 'required': ['type']}}}, 'required': ['units', 'subworkflows']}}, 'required': ['workflow']}, {'$id': 'material', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'material schema', 'type': 'object', 'allOf': [{'description': 'in-memory entity', '$id': 'in-memory-entity/named-defaultable-has-metadata', 'title': 'Named defaultable has metadata in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'system/metadata', 'title': 'metadata schema', 'type': 'object', 'properties': {'metadata': {'type': 'object'}}}]}], 'properties': {'formula': {'description': 'reduced chemical formula', 'type': 'string'}, 'unitCellFormula': {'description': 'chemical formula based on the number of atoms of each element in the supercell', 'type': 'string'}, 'basis': {'description': 'object containing an array of elements and coordinates in the supercell', '$id': 'properties-directory/structural/basis', 'title': 'basis schema', 'type': 'object', 'properties': {'elements': {'type': 'array', 'items': {'$id': 'properties-directory/structural/basis/atomic-element', 'title': 'atomic elements', 'description': 'elements of atoms by ids, string, unitless', 'type': 'object', 'properties': {'id': {'type': 'number'}, 'value': {'type': 'string'}, 'occurrence': {'description': 'Occurrence is for fractional occupations', 'type': 'number'}, 'oxidationState': {'type': 'number'}}, 'required': ['id', 'value']}}, 'labels': {'description': 'Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.', 'type': 'array', 'items': {'properties': {'id': {'type': 'number'}, 'value': {'type': 'number'}}}}, 'coordinates': {'type': 'array', 'items': {'$id': 'properties-directory/structural/basis/atomic-coordinate', 'title': 'atomic coordinate', 'description': 'coordinates of atoms by ids, vector, unitless', 'type': 'object', 'properties': {'id': {'type': 'number'}, 'value': {'$id': 'core/abstract/vector', 'title': 'vector schema', 'oneOf': [{'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, {'$id': 'core/primitive/array-of-3-booleans', 'title': 'array of 3 boolean elements schema', 'type': 'array', 'items': {'type': 'boolean'}, 'minItems': 3, 'maxItems': 3}]}}}}, 'name': {'type': 'string'}, 'units': {'type': 'string'}, 'bonds': {'$id': 'properties-directory/structural/basis/bonds', 'title': 'bonds schema', 'type': 'array', 'items': {'type': 'object', 'properties': {'atomPair': {'description': 'indices of the two connected atoms', 'type': 'array', 'allOf': [{'$id': 'core/primitive/array-of-ids', 'title': 'atomic ids', 'description': 'array of objects containing integer id each', 'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'description': 'integer id of this entry', 'type': 'integer'}}}}], 'minItems': 2, 'maxItems': 2}, 'bondType': {'type': 'string', 'enum': ['single', 'double', 'triple', 'quadruple', 'aromatic', 'tautomeric', 'dative', 'other']}}}, 'uniqueItems': True}}, 'required': ['elements', 'coordinates']}, 'lattice': {'description': 'object defining the lattice cell size and shape', '$id': 'properties-directory/structural/lattice', 'title': 'lattice schema', 'type': 'object', 'allOf': [{'properties': {'vectors': {'$id': 'properties-directory/structural/lattice/lattice-vectors', 'title': 'lattice explicit unit', 'type': 'object', 'allOf': [{'$id': 'core/abstract/3d-vector-basis', 'title': '3 dimensional vector basis', 'type': 'object', 'properties': {'a': {'description': 'first vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'b': {'description': 'second vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'c': {'description': 'third vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}}, 'required': ['a', 'b', 'c']}], 'properties': {'alat': {'description': 'lattice parameter for fractional coordinates', 'type': 'number', 'default': 1}, 'units': {'enum': ['km', 'm', 'pm', 'nm', 'angstrom', 'a.u.', 'bohr', 'fractional', 'crystal', 'cartesian', 'alat']}}}}}, {'$id': 'properties-directory/structural/lattice/lattice-bravais', 'title': 'lattice implicit schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/3d-lattice', 'title': '3 dimensional lattice schema', 'type': 'object', 'properties': {'a': {'description': 'length of the first lattice vector', 'type': 'number'}, 'b': {'description': 'length of the second lattice vector', 'type': 'number'}, 'c': {'description': 'length of the third lattice vector', 'type': 'number'}, 'alpha': {'description': 'angle between first and second lattice vector', 'type': 'number'}, 'beta': {'description': 'angle between second and third lattice vector', 'type': 'number'}, 'gamma': {'description': 'angle between first and third lattice vector', 'type': 'number'}}, 'required': ['a', 'b', 'c', 'alpha', 'beta', 'gamma']}], 'properties': {'type': {'description': 'Bravais lattice type in short notation', '$id': 'properties-directory/structural/lattice/type-enum', 'title': 'lattice type schema', 'type': 'string', 'enum': ['CUB', 'BCC', 'FCC', 'TET', 'MCL', 'ORC', 'ORCC', 'ORCF', 'ORCI', 'HEX', 'BCT', 'TRI', 'MCLC', 'RHL']}, 'units': {'type': 'object', 'properties': {'length': {'type': 'string', 'enum': ['angstrom', 'bohr']}, 'angle': {'type': 'string', 'enum': ['degree', 'radian']}}}}, 'required': ['type']}], 'properties': {'name': {'enum': ['lattice']}}}, 'derivedProperties': {'description': 'object defining the lattice cell size and shape', '$id': 'properties-directory/derived-properties', 'title': 'derived properties schema', 'type': 'array', 'items': {'oneOf': [{'$id': 'properties-directory/structural/volume', 'title': 'volume schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['volume']}, 'units': {'enum': ['angstrom^3']}}}, {'$id': 'properties-directory/structural/density', 'title': 'density schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['density']}, 'units': {'enum': ['g/cm^3']}}}, {'$id': 'properties-directory/structural/symmetry', 'title': 'symmetry schema', 'type': 'object', 'properties': {'pointGroupSymbol': {'description': 'point group symbol in Schoenflies notation', 'type': 'string'}, 'spaceGroupSymbol': {'description': 'space group symbol in Hermann–Mauguin notation', 'type': 'string'}, 'tolerance': {'type': 'object', 'description': 'tolerance used for symmetry calculation', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'units': {'enum': ['angstrom']}}}, 'name': {'enum': ['symmetry']}}}, {'$id': 'properties-directory/structural/elemental-ratio', 'title': 'elemental-ratio', 'description': 'ration of this element in the compound', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['elemental_ratio']}, 'value': {'type': 'number', 'minimum': 0, 'maximum': 1}, 'element': {'type': 'string', 'description': 'the element this ratio is for'}}}, {'$id': 'properties-directory/structural/p-norm', 'title': 'p_norm', 'description': 'https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['p-norm']}, 'degree': {'type': 'integer', 'description': 'degree of the dimensionality of the norm'}}}, {'$id': 'properties-directory/structural/inchi', 'title': 'InChI representation schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/string', 'title': 'PrimitiveString', 'type': 'object', 'properties': {'value': {'type': 'string'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['inchi']}}}, {'$id': 'properties-directory/structural/inchi-key', 'title': 'InChI key representation schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/string', 'title': 'PrimitiveString', 'type': 'object', 'properties': {'value': {'type': 'string'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['inchi_key']}}}], 'discriminator': {'propertyName': 'name'}, 'required': ['name']}}, 'external': {'description': 'information about a database source', '$id': 'system/database-source', 'title': 'database source schema', 'type': 'object', 'properties': {'id': {'description': 'ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32', 'oneOf': [{'type': 'string'}, {'type': 'number'}]}, 'source': {'description': 'Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.', 'type': 'string'}, 'origin': {'description': 'Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).', 'type': 'boolean'}, 'data': {'description': 'Original response from external source.', 'type': 'object'}, 'doi': {'description': 'Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506', 'type': 'string'}, 'url': {'description': 'The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers', 'type': 'string'}}, 'required': ['id', 'source', 'origin']}, 'src': {'description': 'file source with the information inside', '$id': 'system/file-source', 'title': 'file source schema', 'type': 'object', 'properties': {'extension': {'description': 'file extension', 'type': 'string'}, 'filename': {'description': 'file name without extension', 'type': 'string'}, 'text': {'description': 'file content as raw text', 'type': 'string'}, 'hash': {'description': 'MD5 hash based on file content', 'type': 'string'}}, 'required': ['filename', 'text', 'hash']}, 'scaledHash': {'description': 'Hash string for a scaled structure with lattice vector a set to 1 (eg. for materials under pressure).', 'type': 'string'}, 'icsdId': {'description': 'Corresponding ICSD id of the material', 'type': 'integer'}, 'isNonPeriodic': {'description': 'Whether to work in the finite molecular picture (usually with atomic orbital basis)', 'type': 'boolean'}}, 'required': ['basis', 'lattice']}, {'$id': 'method', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'base method', 'type': 'object', 'properties': {'type': {'description': 'general type of this method, eg. `pseudopotential`', 'type': 'string'}, 'subtype': {'description': 'general subtype of this method, eg. `ultra-soft`', 'type': 'string'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}, 'data': {'description': 'additional data specific to method, eg. array of pseudopotentials', 'type': 'object'}}, 'required': ['type', 'subtype']}, {'$id': 'element', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'element schema', 'type': 'object', 'properties': {'symbol': {'description': 'Element symbol.', 'type': 'string'}, 'properties': {'type': 'array', 'description': 'list of elemental properties', 'items': {'anyOf': [{'$id': 'properties-directory/elemental/atomic-radius', 'title': 'atomic radius', 'description': 'atomic radius', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['atomic_radius']}, 'units': {'enum': ['km', 'm', 'pm', 'nm', 'angstrom', 'a.u.', 'bohr', 'fractional', 'crystal', 'cartesian', 'alat']}}}, {'$id': 'properties-directory/elemental/electronegativity', 'title': 'electronegativity', 'description': 'electronegativity for the element (Pauling scale)', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['electronegativity']}}}, {'$id': 'properties-directory/elemental/ionization-potential', 'title': 'ionization potential', 'description': 'ionization potential for the element', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['ionization_potential']}, 'units': {'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}}}]}}}}, {'$id': 'core/reference', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'reference schema (using `anyOf` instead of `oneOf` below b/c current reference schemas overlap)', 'anyOf': [{'$id': 'core/reference/modeling', 'title': 'info for property obtained by modeling, only supports exabyte-originated data atm, but easily extendable', 'oneOf': [{'$id': 'core/reference/modeling/exabyte', 'title': 'info for characteristic obtained by exabyte calculation', 'type': 'object', 'properties': {'type': {'enum': ['exabyte']}, 'title': {'description': 'Human-readable title of the job', 'type': 'string', 'maxLength': 300}, '_id': {'description': 'job identifier', 'type': 'string'}, 'owner': {'description': 'owner entity reference', '$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}}, 'required': ['title', '_id', 'owner']}]}, {'$id': 'core/reference/experiment', 'title': 'info for characteristic obtained by experiment', 'type': 'object', 'properties': {'type': {'enum': ['experiment']}, 'authors': {'description': 'experiment authors', 'type': 'array', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'title': {'type': 'string', 'description': 'experiment title'}, 'method': {'type': 'string', 'description': 'method used in experiment'}, 'conditions': {'type': 'array', 'items': {'$id': 'core/reference/experiment/condition', 'title': 'condition schema', 'type': 'object', 'properties': {'units': {'description': 'condition unit', 'type': 'string'}, 'scalar': {'description': 'array of condition values', 'type': 'array', 'items': {'type': 'object', 'properties': {'value': {'type': 'string'}}}}, 'name': {'description': 'human-readable name of the condition', 'type': 'string'}}, 'required': ['name']}}, 'location': {'$id': 'core/reference/experiment/location', 'title': 'location schema', 'type': 'object', 'properties': {'latitude': {'description': 'location latitude', 'type': 'number'}, 'longitude': {'description': 'location longitude', 'type': 'number'}}, 'required': ['latitude', 'longitude']}, 'timestamp': {'description': 'epoch time.', 'type': 'number'}, 'note': {'description': 'Note about experiment', 'type': 'string'}, 'references': {'type': 'array', 'description': 'references to literature articles', 'items': {'$id': 'core/reference/literature', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}}}, 'required': ['conditions', 'authors', 'title', 'method', 'timestamp']}, {'$id': 'core/reference/literature', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}]}, {'$id': 'core/abstract/2d-data', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': '2 dimension data schema', 'type': 'object', 'properties': {'xDataArray': {'description': 'array containing values of x Axis', 'type': 'array'}, 'yDataSeries': {'$id': 'core/primitive/1d-data-series', 'title': '1 dimension data series schema', 'type': 'array', 'items': {'type': 'array', 'minItems': 1, 'items': {'type': ['number', 'string']}}}}, 'required': ['xDataArray', 'yDataSeries']}, {'$id': 'core/abstract/3d-tensor', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': '3 dimensional tensor schema', 'type': 'array', 'items': {'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'minItems': 3, 'maxItems': 3}, {'$id': 'core/abstract/3d-grid', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': '3 dimensional grid schema', 'type': 'object', 'properties': {'dimensions': {'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'shifts': {'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}}, 'required': ['dimensions', 'shifts']}, {'$id': 'core/abstract/3d-vector-basis', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': '3 dimensional vector basis', 'type': 'object', 'properties': {'a': {'description': 'first vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'b': {'description': 'second vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'c': {'description': 'third vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}}, 'required': ['a', 'b', 'c']}, {'$id': 'core/abstract/point', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'point schema', 'allOf': [{'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}]}, {'$id': 'core/abstract/2d-plot', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': '2 dimension plot schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-data', 'title': '2 dimension data schema', 'type': 'object', 'properties': {'xDataArray': {'description': 'array containing values of x Axis', 'type': 'array'}, 'yDataSeries': {'$id': 'core/primitive/1d-data-series', 'title': '1 dimension data series schema', 'type': 'array', 'items': {'type': 'array', 'minItems': 1, 'items': {'type': ['number', 'string']}}}}, 'required': ['xDataArray', 'yDataSeries']}], 'properties': {'xAxis': {'description': 'x Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'yAxis': {'description': 'y Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'legend': {'description': 'Legend of y Axis data series', 'minItems': 1, 'type': 'array'}}, 'required': ['xAxis', 'yAxis']}, {'$id': 'core/abstract/vector', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'vector schema', 'oneOf': [{'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, {'$id': 'core/primitive/array-of-3-booleans', 'title': 'array of 3 boolean elements schema', 'type': 'array', 'items': {'type': 'boolean'}, 'minItems': 3, 'maxItems': 3}]}, {'$id': 'core/primitive/slugified-entry-or-slug', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'slugified entry or slug', 'description': 'contains either object with slugified entry or slug only as a string', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, {'$id': 'core/primitive/array-of-3-numbers', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, {'$id': 'core/primitive/3d-lattice', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': '3 dimensional lattice schema', 'type': 'object', 'properties': {'a': {'description': 'length of the first lattice vector', 'type': 'number'}, 'b': {'description': 'length of the second lattice vector', 'type': 'number'}, 'c': {'description': 'length of the third lattice vector', 'type': 'number'}, 'alpha': {'description': 'angle between first and second lattice vector', 'type': 'number'}, 'beta': {'description': 'angle between second and third lattice vector', 'type': 'number'}, 'gamma': {'description': 'angle between first and third lattice vector', 'type': 'number'}}, 'required': ['a', 'b', 'c', 'alpha', 'beta', 'gamma']}, {'$id': 'core/primitive/array-of-3-booleans', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'array of 3 boolean elements schema', 'type': 'array', 'items': {'type': 'boolean'}, 'minItems': 3, 'maxItems': 3}, {'$id': 'core/primitive/slugified-entry', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'$id': 'core/primitive/linked-list', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'linked list schema', 'type': 'array', 'items': {'type': 'object', 'anyOf': [{'$id': 'core/primitive/linked-list/base-node', 'title': 'basic node schema (linked list)', 'type': 'object', 'allOf': [{'properties': {'flowchartId': {'description': 'Unique flowchart ID of node', 'type': 'string'}}, 'required': ['flowchartId']}], 'properties': {'next': {'description': 'Flowchart ID of next node', 'type': 'string'}, 'head': {'description': 'Whether node is head node or not', 'type': 'boolean'}}, 'definitions': {'flowchart-id': {'properties': {'flowchartId': {'description': 'Unique flowchart ID of node', 'type': 'string'}}, 'required': ['flowchartId']}}}, {'$id': 'core/primitive/linked-list/named-node', 'title': 'Named node schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/linked-list/base-node', 'title': 'basic node schema (linked list)', 'type': 'object', 'allOf': [{'properties': {'flowchartId': {'description': 'Unique flowchart ID of node', 'type': 'string'}}, 'required': ['flowchartId']}], 'properties': {'next': {'description': 'Flowchart ID of next node', 'type': 'string'}, 'head': {'description': 'Whether node is head node or not', 'type': 'boolean'}}, 'definitions': {'flowchart-id': {'properties': {'flowchartId': {'description': 'Unique flowchart ID of node', 'type': 'string'}}, 'required': ['flowchartId']}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}]}, {'$id': 'core/primitive/linked-list/named-node-in-group', 'title': 'Named node in group schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/linked-list/named-node', 'title': 'Named node schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/linked-list/base-node', 'title': 'basic node schema (linked list)', 'type': 'object', 'allOf': [{'properties': {'flowchartId': {'description': 'Unique flowchart ID of node', 'type': 'string'}}, 'required': ['flowchartId']}], 'properties': {'next': {'description': 'Flowchart ID of next node', 'type': 'string'}, 'head': {'description': 'Whether node is head node or not', 'type': 'boolean'}}, 'definitions': {'flowchart-id': {'properties': {'flowchartId': {'description': 'Unique flowchart ID of node', 'type': 'string'}}, 'required': ['flowchartId']}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}]}, {'$id': 'core/primitive/group-info', 'title': 'Group info schema for nodes in a graph', 'type': 'object', 'properties': {'groupName': {'description': 'Human-readable name of group of nodes', 'type': 'string'}, 'groupId': {'description': 'Unique identifier of the group a node belongs to', 'type': 'string'}}}]}, {'$id': 'core/primitive/linked-list/node-with-type', 'title': 'Typed node schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/linked-list/base-node', 'title': 'basic node schema (linked list)', 'type': 'object', 'allOf': [{'properties': {'flowchartId': {'description': 'Unique flowchart ID of node', 'type': 'string'}}, 'required': ['flowchartId']}], 'properties': {'next': {'description': 'Flowchart ID of next node', 'type': 'string'}, 'head': {'description': 'Whether node is head node or not', 'type': 'boolean'}}, 'definitions': {'flowchart-id': {'properties': {'flowchartId': {'description': 'Unique flowchart ID of node', 'type': 'string'}}, 'required': ['flowchartId']}}}], 'properties': {'type': {'type': 'string'}}}], 'uniqueItems': True}}, {'$id': 'core/primitive/integer-one-or-zero', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'integer one or zero', 'type': 'integer', 'minimum': 0, 'maximum': 1}, {'$id': 'core/primitive/1d-data-series', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': '1 dimension data series schema', 'type': 'array', 'items': {'type': 'array', 'minItems': 1, 'items': {'type': ['number', 'string']}}}, {'$id': 'core/primitive/string', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'PrimitiveString', 'type': 'object', 'properties': {'value': {'type': 'string'}}, 'required': ['value']}, {'$id': 'core/primitive/axis', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, {'$id': 'core/primitive/group-info', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Group info schema for nodes in a graph', 'type': 'object', 'properties': {'groupName': {'description': 'Human-readable name of group of nodes', 'type': 'string'}, 'groupId': {'description': 'Unique identifier of the group a node belongs to', 'type': 'string'}}}, {'$id': 'core/primitive/array-of-strings', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'array of strings', 'description': 'array of strings, e.g. metadata tags', 'type': 'array', 'items': {'type': 'string', 'uniqueItems': True}}, {'$id': 'core/primitive/array-of-ids', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'atomic ids', 'description': 'array of objects containing integer id each', 'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'description': 'integer id of this entry', 'type': 'integer'}}}}, {'$id': 'core/primitive/scalar', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}, {'$id': 'core/primitive/linked-list/node-with-type', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Typed node schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/linked-list/base-node', 'title': 'basic node schema (linked list)', 'type': 'object', 'allOf': [{'properties': {'flowchartId': {'description': 'Unique flowchart ID of node', 'type': 'string'}}, 'required': ['flowchartId']}], 'properties': {'next': {'description': 'Flowchart ID of next node', 'type': 'string'}, 'head': {'description': 'Whether node is head node or not', 'type': 'boolean'}}, 'definitions': {'flowchart-id': {'properties': {'flowchartId': {'description': 'Unique flowchart ID of node', 'type': 'string'}}, 'required': ['flowchartId']}}}], 'properties': {'type': {'type': 'string'}}}, {'$id': 'core/primitive/linked-list/named-node', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Named node schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/linked-list/base-node', 'title': 'basic node schema (linked list)', 'type': 'object', 'allOf': [{'properties': {'flowchartId': {'description': 'Unique flowchart ID of node', 'type': 'string'}}, 'required': ['flowchartId']}], 'properties': {'next': {'description': 'Flowchart ID of next node', 'type': 'string'}, 'head': {'description': 'Whether node is head node or not', 'type': 'boolean'}}, 'definitions': {'flowchart-id': {'properties': {'flowchartId': {'description': 'Unique flowchart ID of node', 'type': 'string'}}, 'required': ['flowchartId']}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}]}, {'$id': 'core/primitive/linked-list/named-node-in-group', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Named node in group schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/linked-list/named-node', 'title': 'Named node schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/linked-list/base-node', 'title': 'basic node schema (linked list)', 'type': 'object', 'allOf': [{'properties': {'flowchartId': {'description': 'Unique flowchart ID of node', 'type': 'string'}}, 'required': ['flowchartId']}], 'properties': {'next': {'description': 'Flowchart ID of next node', 'type': 'string'}, 'head': {'description': 'Whether node is head node or not', 'type': 'boolean'}}, 'definitions': {'flowchart-id': {'properties': {'flowchartId': {'description': 'Unique flowchart ID of node', 'type': 'string'}}, 'required': ['flowchartId']}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}]}, {'$id': 'core/primitive/group-info', 'title': 'Group info schema for nodes in a graph', 'type': 'object', 'properties': {'groupName': {'description': 'Human-readable name of group of nodes', 'type': 'string'}, 'groupId': {'description': 'Unique identifier of the group a node belongs to', 'type': 'string'}}}]}, {'$id': 'core/primitive/linked-list/base-node', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'basic node schema (linked list)', 'type': 'object', 'allOf': [{'properties': {'flowchartId': {'description': 'Unique flowchart ID of node', 'type': 'string'}}, 'required': ['flowchartId']}], 'properties': {'next': {'description': 'Flowchart ID of next node', 'type': 'string'}, 'head': {'description': 'Whether node is head node or not', 'type': 'boolean'}}, 'definitions': {'flowchart-id': {'properties': {'flowchartId': {'description': 'Unique flowchart ID of node', 'type': 'string'}}, 'required': ['flowchartId']}}}, {'$id': 'core/reference/literature', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}, {'$id': 'core/reference/exabyte', '$schema': 'http://json-schema.org/draft-07/schema#', 'type': 'object', 'properties': {'materialId': {'description': "Material's identity. Used for protoProperties.", 'type': 'string'}, 'jobId': {'description': "Job's identity", 'type': 'string'}, 'unitId': {'description': 'Id of the unit that extracted the result', 'type': 'string'}}}, {'$id': 'core/reference/modeling', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'info for property obtained by modeling, only supports exabyte-originated data atm, but easily extendable', 'oneOf': [{'$id': 'core/reference/modeling/exabyte', 'title': 'info for characteristic obtained by exabyte calculation', 'type': 'object', 'properties': {'type': {'enum': ['exabyte']}, 'title': {'description': 'Human-readable title of the job', 'type': 'string', 'maxLength': 300}, '_id': {'description': 'job identifier', 'type': 'string'}, 'owner': {'description': 'owner entity reference', '$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}}, 'required': ['title', '_id', 'owner']}]}, {'$id': 'core/reference/experiment', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'info for characteristic obtained by experiment', 'type': 'object', 'properties': {'type': {'enum': ['experiment']}, 'authors': {'description': 'experiment authors', 'type': 'array', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'title': {'type': 'string', 'description': 'experiment title'}, 'method': {'type': 'string', 'description': 'method used in experiment'}, 'conditions': {'type': 'array', 'items': {'$id': 'core/reference/experiment/condition', 'title': 'condition schema', 'type': 'object', 'properties': {'units': {'description': 'condition unit', 'type': 'string'}, 'scalar': {'description': 'array of condition values', 'type': 'array', 'items': {'type': 'object', 'properties': {'value': {'type': 'string'}}}}, 'name': {'description': 'human-readable name of the condition', 'type': 'string'}}, 'required': ['name']}}, 'location': {'$id': 'core/reference/experiment/location', 'title': 'location schema', 'type': 'object', 'properties': {'latitude': {'description': 'location latitude', 'type': 'number'}, 'longitude': {'description': 'location longitude', 'type': 'number'}}, 'required': ['latitude', 'longitude']}, 'timestamp': {'description': 'epoch time.', 'type': 'number'}, 'note': {'description': 'Note about experiment', 'type': 'string'}, 'references': {'type': 'array', 'description': 'references to literature articles', 'items': {'$id': 'core/reference/literature', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}}}, 'required': ['conditions', 'authors', 'title', 'method', 'timestamp']}, {'$id': 'core/reference/literature/name', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}, {'$id': 'core/reference/literature/pages', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}, {'$id': 'core/reference/modeling/exabyte', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'info for characteristic obtained by exabyte calculation', 'type': 'object', 'properties': {'type': {'enum': ['exabyte']}, 'title': {'description': 'Human-readable title of the job', 'type': 'string', 'maxLength': 300}, '_id': {'description': 'job identifier', 'type': 'string'}, 'owner': {'description': 'owner entity reference', '$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}}, 'required': ['title', '_id', 'owner']}, {'$id': 'core/reference/experiment/location', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'location schema', 'type': 'object', 'properties': {'latitude': {'description': 'location latitude', 'type': 'number'}, 'longitude': {'description': 'location longitude', 'type': 'number'}}, 'required': ['latitude', 'longitude']}, {'$id': 'core/reference/experiment/condition', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'condition schema', 'type': 'object', 'properties': {'units': {'description': 'condition unit', 'type': 'string'}, 'scalar': {'description': 'array of condition values', 'type': 'array', 'items': {'type': 'object', 'properties': {'value': {'type': 'string'}}}}, 'name': {'description': 'human-readable name of the condition', 'type': 'string'}}, 'required': ['name']}, {'$id': 'core/reusable/categories', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, {'$id': 'core/reusable/atomic-scalars', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'atomic scalars vectors schema', 'type': 'array', 'allOf': [{'$id': 'core/primitive/array-of-ids', 'title': 'atomic ids', 'description': 'array of objects containing integer id each', 'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'description': 'integer id of this entry', 'type': 'integer'}}}}], 'items': {'properties': {'value': {'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}}}}, {'$id': 'core/reusable/atomic-data-per-orbital-numeric', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Atomic data per orbital numeric', 'description': 'Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.', 'type': 'object', 'allOf': [{'$id': 'core/reusable/atomic-data/per-orbital', 'title': 'Atomic data per orbital', 'description': 'Atomic properties per orbital e.g., Hubbard U parameters.', 'type': 'object', 'properties': {'id': {'type': 'integer', 'description': 'Site number or index in the lattice'}, 'atomicSpecies': {'type': 'string', 'pattern': '^[a-zA-Z]{1,2}[\\d+]?$', 'description': 'Example: Co1, Mn'}, 'orbitalName': {'type': 'string', 'pattern': '^[1-7][sSpPdDfF]$'}}}, {'$id': 'core/reusable/atomic-data/value-number', 'title': 'Atomic data numeric properties', 'description': 'Numeric value specific to atomic data', 'type': 'object', 'properties': {'value': {'type': 'number', 'description': 'Value related to a specific property, e.g., Hubbard U, V etc.'}}}]}, {'$id': 'core/reusable/file-metadata', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'file_metadata', 'type': 'object', 'properties': {'pathname': {'description': 'Relative path to the directory that contains the file.', 'type': 'string'}, 'basename': {'description': 'Basename of the file', 'type': 'string', '$comment': 'isGenerative:true'}, 'filetype': {'description': 'What kind of file this is, e.g. image / text', 'type': 'string'}}}, {'$id': 'core/reusable/atomic-vectors', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'atomic vectors schema', 'type': 'array', 'allOf': [{'$id': 'core/primitive/array-of-ids', 'title': 'atomic ids', 'description': 'array of objects containing integer id each', 'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'description': 'integer id of this entry', 'type': 'integer'}}}}], 'items': {'type': 'object', 'properties': {'value': {'$id': 'core/abstract/vector', 'title': 'vector schema', 'oneOf': [{'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, {'$id': 'core/primitive/array-of-3-booleans', 'title': 'array of 3 boolean elements schema', 'type': 'array', 'items': {'type': 'boolean'}, 'minItems': 3, 'maxItems': 3}]}}}}, {'$id': 'core/reusable/object-storage-container-data', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Object Storage Container Data', 'type': 'object', 'properties': {'CONTAINER': {'description': 'Object storage container for the file', 'type': 'string'}, 'NAME': {'description': 'Name of the file inside the object storage bucket', 'type': 'string'}, 'PROVIDER': {'description': 'Object storage provider', 'type': 'string'}, 'REGION': {'description': 'Region for the object container specified in Container', 'type': 'string'}, 'SIZE': {'description': 'Size of the file in bytes', 'type': 'integer'}, 'TIMESTAMP': {'description': 'Unix timestamp showing when the file was last modified', 'type': 'string'}}}, {'$id': 'core/reusable/atomic-strings', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'atomic strings vectors schema', 'allOf': [{'$id': 'core/primitive/array-of-ids', 'title': 'atomic ids', 'description': 'array of objects containing integer id each', 'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'description': 'integer id of this entry', 'type': 'integer'}}}}], 'items': {'properties': {'value': {'type': 'string'}}}}, {'$id': 'core/reusable/energy', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'energy schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'type': 'string'}, 'units': {'anyOf': [{'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}, {'enum': ['eV/A^2']}]}}, 'required': ['name', 'units']}, {'$id': 'core/reusable/frequency-function-matrix', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': '', 'description': 'Schema for a function of frequency yielding a nx3 matrix', 'type': 'object', 'properties': {'frequencies': {'description': 'Frequencies', 'type': 'array', 'items': {'type': 'number'}}, 'components': {'description': 'Matrix with 3 columns, e.g. x, y, z', 'type': 'array', 'items': {'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}}}}, {'$id': 'core/reusable/dielectric-tensor-component', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Dielectric Tensor', 'type': 'object', 'allOf': [{'$id': 'core/reusable/frequency-function-matrix', 'title': '', 'description': 'Schema for a function of frequency yielding a nx3 matrix', 'type': 'object', 'properties': {'frequencies': {'description': 'Frequencies', 'type': 'array', 'items': {'type': 'number'}}, 'components': {'description': 'Matrix with 3 columns, e.g. x, y, z', 'type': 'array', 'items': {'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}}}}], 'properties': {'part': {'description': 'Real or imaginary part of the dielectric tensor component', 'type': 'string', 'enum': ['real', 'imaginary']}, 'spin': {'type': 'number'}}, 'required': ['part', 'frequencies', 'components']}, {'$id': 'core/reusable/atomic-orbital', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'atomic orbital schema', 'type': 'object', 'properties': {'orbitalName': {'type': 'string', 'pattern': '^[1-7][sSpPdDfF]$'}, 'orbitalIndex': {'type': 'integer', 'minimum': 1}, 'principalNumber': {'type': 'integer', 'minimum': 1, 'maximum': 7}, 'angularMomentum': {'type': 'integer', 'minimum': 0, 'maximum': 3}, 'occupation': {'type': 'number', 'description': 'Shell occupation', 'minimum': 0, 'maximum': 14}}}, {'$id': 'core/reusable/band-gap', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'band gap schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'kpointConduction': {'description': 'kpoint inside conduction band in crystal coordinates', '$id': 'core/abstract/point', 'title': 'point schema', 'allOf': [{'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}]}, 'kpointValence': {'description': 'kpoint inside valence band in crystal coordinates', '$id': 'core/abstract/point', 'title': 'point schema', 'allOf': [{'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}]}, 'eigenvalueConduction': {'description': 'eigenvalue at k-point in conduction band', 'type': 'number'}, 'eigenvalueValence': {'description': 'eigenvalue at k-point in valence band', 'type': 'number'}, 'spin': {'type': 'number'}, 'type': {'type': 'string', 'enum': ['direct', 'indirect']}, 'units': {'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}}, 'required': ['type']}, {'$id': 'core/reusable/category-path', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}, {'$id': 'core/reusable/atomic-data-per-orbital-pair-numeric', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Atomic data per orbital pair numeric', 'description': 'Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.', 'type': 'object', 'allOf': [{'$id': 'core/reusable/atomic-data/per-orbital-pair', 'title': 'Atomic data per orbital pair', 'description': 'Atomic properties per orbital pair e.g., Hubbard V parameters.', 'type': 'object', 'properties': {'id': {'type': 'integer', 'description': 'Site number or index in the lattice'}, 'id2': {'type': 'integer', 'description': 'Site number or index in the lattice of second site'}, 'atomicSpecies': {'type': 'string', 'pattern': '^[a-zA-Z]{1,2}[\\d+]?$', 'description': 'Example: Co1, Mn'}, 'atomicSpecies2': {'type': 'string', 'pattern': '^[a-zA-Z]{1,2}[\\d+]?$', 'description': 'Example: Co2, O'}, 'orbitalName': {'type': 'string', 'pattern': '^[1-7][sSpPdDfF]$'}, 'orbitalName2': {'type': 'string', 'pattern': '^[1-7][sSpPdDfF]$'}, 'distance': {'type': 'number', 'description': 'Distance between two sites in Bohr.'}}}, {'$id': 'core/reusable/atomic-data/value-number', 'title': 'Atomic data numeric properties', 'description': 'Numeric value specific to atomic data', 'type': 'object', 'properties': {'value': {'type': 'number', 'description': 'Value related to a specific property, e.g., Hubbard U, V etc.'}}}]}, {'$id': 'core/reusable/atomic-data/per-orbital', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Atomic data per orbital', 'description': 'Atomic properties per orbital e.g., Hubbard U parameters.', 'type': 'object', 'properties': {'id': {'type': 'integer', 'description': 'Site number or index in the lattice'}, 'atomicSpecies': {'type': 'string', 'pattern': '^[a-zA-Z]{1,2}[\\d+]?$', 'description': 'Example: Co1, Mn'}, 'orbitalName': {'type': 'string', 'pattern': '^[1-7][sSpPdDfF]$'}}}, {'$id': 'core/reusable/atomic-data/value-string', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Atomic data string properties', 'description': 'String value specific to atomic data', 'type': 'object', 'properties': {'value': {'type': 'string', 'description': 'String value specific to atomic data'}}}, {'$id': 'core/reusable/atomic-data/per-orbital-pair', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Atomic data per orbital pair', 'description': 'Atomic properties per orbital pair e.g., Hubbard V parameters.', 'type': 'object', 'properties': {'id': {'type': 'integer', 'description': 'Site number or index in the lattice'}, 'id2': {'type': 'integer', 'description': 'Site number or index in the lattice of second site'}, 'atomicSpecies': {'type': 'string', 'pattern': '^[a-zA-Z]{1,2}[\\d+]?$', 'description': 'Example: Co1, Mn'}, 'atomicSpecies2': {'type': 'string', 'pattern': '^[a-zA-Z]{1,2}[\\d+]?$', 'description': 'Example: Co2, O'}, 'orbitalName': {'type': 'string', 'pattern': '^[1-7][sSpPdDfF]$'}, 'orbitalName2': {'type': 'string', 'pattern': '^[1-7][sSpPdDfF]$'}, 'distance': {'type': 'number', 'description': 'Distance between two sites in Bohr.'}}}, {'$id': 'core/reusable/atomic-data/value-number', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Atomic data numeric properties', 'description': 'Numeric value specific to atomic data', 'type': 'object', 'properties': {'value': {'type': 'number', 'description': 'Value related to a specific property, e.g., Hubbard U, V etc.'}}}, {'$id': 'property/source', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.', 'type': 'object', 'properties': {'type': {'description': "Type of the material property's source.", 'type': 'string'}, 'url': {'description': 'Internet address of the reference.', 'type': 'string'}, 'info': {'oneOf': [{'$id': 'core/reference/exabyte', 'type': 'object', 'properties': {'materialId': {'description': "Material's identity. Used for protoProperties.", 'type': 'string'}, 'jobId': {'description': "Job's identity", 'type': 'string'}, 'unitId': {'description': 'Id of the unit that extracted the result', 'type': 'string'}}}, {'$id': 'core/reference/experiment', 'title': 'info for characteristic obtained by experiment', 'type': 'object', 'properties': {'type': {'enum': ['experiment']}, 'authors': {'description': 'experiment authors', 'type': 'array', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'title': {'type': 'string', 'description': 'experiment title'}, 'method': {'type': 'string', 'description': 'method used in experiment'}, 'conditions': {'type': 'array', 'items': {'$id': 'core/reference/experiment/condition', 'title': 'condition schema', 'type': 'object', 'properties': {'units': {'description': 'condition unit', 'type': 'string'}, 'scalar': {'description': 'array of condition values', 'type': 'array', 'items': {'type': 'object', 'properties': {'value': {'type': 'string'}}}}, 'name': {'description': 'human-readable name of the condition', 'type': 'string'}}, 'required': ['name']}}, 'location': {'$id': 'core/reference/experiment/location', 'title': 'location schema', 'type': 'object', 'properties': {'latitude': {'description': 'location latitude', 'type': 'number'}, 'longitude': {'description': 'location longitude', 'type': 'number'}}, 'required': ['latitude', 'longitude']}, 'timestamp': {'description': 'epoch time.', 'type': 'number'}, 'note': {'description': 'Note about experiment', 'type': 'string'}, 'references': {'type': 'array', 'description': 'references to literature articles', 'items': {'$id': 'core/reference/literature', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}}}, 'required': ['conditions', 'authors', 'title', 'method', 'timestamp']}]}}}, {'$id': 'property/raw', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': "Schema of material's preliminary property", 'type': 'object', 'allOf': [{'description': 'entity schema', '$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}], 'properties': {'slug': {'description': 'property slug, e.g. total_energy', 'type': 'string'}, 'group': {'description': 'property group, e.g. qe:dft:gga:pbe', 'type': 'string'}, 'data': {'description': 'container of the information, specific to each property', 'type': 'object'}, 'source': {'$id': 'property/source', 'title': 'The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.', 'type': 'object', 'properties': {'type': {'description': "Type of the material property's source.", 'type': 'string'}, 'url': {'description': 'Internet address of the reference.', 'type': 'string'}, 'info': {'oneOf': [{'$id': 'core/reference/exabyte', 'type': 'object', 'properties': {'materialId': {'description': "Material's identity. Used for protoProperties.", 'type': 'string'}, 'jobId': {'description': "Job's identity", 'type': 'string'}, 'unitId': {'description': 'Id of the unit that extracted the result', 'type': 'string'}}}, {'$id': 'core/reference/experiment', 'title': 'info for characteristic obtained by experiment', 'type': 'object', 'properties': {'type': {'enum': ['experiment']}, 'authors': {'description': 'experiment authors', 'type': 'array', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'title': {'type': 'string', 'description': 'experiment title'}, 'method': {'type': 'string', 'description': 'method used in experiment'}, 'conditions': {'type': 'array', 'items': {'$id': 'core/reference/experiment/condition', 'title': 'condition schema', 'type': 'object', 'properties': {'units': {'description': 'condition unit', 'type': 'string'}, 'scalar': {'description': 'array of condition values', 'type': 'array', 'items': {'type': 'object', 'properties': {'value': {'type': 'string'}}}}, 'name': {'description': 'human-readable name of the condition', 'type': 'string'}}, 'required': ['name']}}, 'location': {'$id': 'core/reference/experiment/location', 'title': 'location schema', 'type': 'object', 'properties': {'latitude': {'description': 'location latitude', 'type': 'number'}, 'longitude': {'description': 'location longitude', 'type': 'number'}}, 'required': ['latitude', 'longitude']}, 'timestamp': {'description': 'epoch time.', 'type': 'number'}, 'note': {'description': 'Note about experiment', 'type': 'string'}, 'references': {'type': 'array', 'description': 'references to literature articles', 'items': {'$id': 'core/reference/literature', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}}}, 'required': ['conditions', 'authors', 'title', 'method', 'timestamp']}]}}}, 'exabyteId': {'description': 'Id of the corresponding item in the entity bank that this property is obtained for', 'type': 'array', 'items': {'type': 'string'}}, 'precision': {'type': 'object'}, 'count': {'description': 'total number of properties among which this property is the best.', 'type': 'number'}, 'systemTags': {'description': 'property system tags, marks property system characteristics, values refined or best (could be both)', 'type': 'array', 'items': {'type': 'string', 'enum': ['isRefined', 'isBest']}}}, 'required': ['data', 'source']}, {'$id': 'property/base', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': "Schema of base material's preliminary property", 'type': 'object', 'allOf': [{'description': 'entity schema', '$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}], 'properties': {'slug': {'description': 'property slug, e.g. total_energy', 'type': 'string'}, 'group': {'description': 'property group, e.g. qe:dft:gga:pbe', 'type': 'string'}, 'data': {'description': 'container of the information, specific to each property', 'type': 'object'}, 'source': {'$id': 'property/source', 'title': 'The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.', 'type': 'object', 'properties': {'type': {'description': "Type of the material property's source.", 'type': 'string'}, 'url': {'description': 'Internet address of the reference.', 'type': 'string'}, 'info': {'oneOf': [{'$id': 'core/reference/exabyte', 'type': 'object', 'properties': {'materialId': {'description': "Material's identity. Used for protoProperties.", 'type': 'string'}, 'jobId': {'description': "Job's identity", 'type': 'string'}, 'unitId': {'description': 'Id of the unit that extracted the result', 'type': 'string'}}}, {'$id': 'core/reference/experiment', 'title': 'info for characteristic obtained by experiment', 'type': 'object', 'properties': {'type': {'enum': ['experiment']}, 'authors': {'description': 'experiment authors', 'type': 'array', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'title': {'type': 'string', 'description': 'experiment title'}, 'method': {'type': 'string', 'description': 'method used in experiment'}, 'conditions': {'type': 'array', 'items': {'$id': 'core/reference/experiment/condition', 'title': 'condition schema', 'type': 'object', 'properties': {'units': {'description': 'condition unit', 'type': 'string'}, 'scalar': {'description': 'array of condition values', 'type': 'array', 'items': {'type': 'object', 'properties': {'value': {'type': 'string'}}}}, 'name': {'description': 'human-readable name of the condition', 'type': 'string'}}, 'required': ['name']}}, 'location': {'$id': 'core/reference/experiment/location', 'title': 'location schema', 'type': 'object', 'properties': {'latitude': {'description': 'location latitude', 'type': 'number'}, 'longitude': {'description': 'location longitude', 'type': 'number'}}, 'required': ['latitude', 'longitude']}, 'timestamp': {'description': 'epoch time.', 'type': 'number'}, 'note': {'description': 'Note about experiment', 'type': 'string'}, 'references': {'type': 'array', 'description': 'references to literature articles', 'items': {'$id': 'core/reference/literature', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}}}, 'required': ['conditions', 'authors', 'title', 'method', 'timestamp']}]}}}, 'exabyteId': {'description': 'Id of the corresponding item in the entity bank that this property is obtained for', 'type': 'array', 'items': {'type': 'string'}}, 'precision': {'type': 'object'}, 'count': {'description': 'total number of properties among which this property is the best.', 'type': 'number'}, 'systemTags': {'description': 'property system tags, marks property system characteristics, values refined or best (could be both)', 'type': 'array', 'items': {'type': 'string', 'enum': ['isRefined', 'isBest']}}}, 'required': ['data', 'source']}, {'$id': 'property/meta', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': "Schema of material's meta properties", 'type': 'object', 'allOf': [{'$id': 'property/raw', 'title': "Schema of material's preliminary property", 'type': 'object', 'allOf': [{'description': 'entity schema', '$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}], 'properties': {'slug': {'description': 'property slug, e.g. total_energy', 'type': 'string'}, 'group': {'description': 'property group, e.g. qe:dft:gga:pbe', 'type': 'string'}, 'data': {'description': 'container of the information, specific to each property', 'type': 'object'}, 'source': {'$id': 'property/source', 'title': 'The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.', 'type': 'object', 'properties': {'type': {'description': "Type of the material property's source.", 'type': 'string'}, 'url': {'description': 'Internet address of the reference.', 'type': 'string'}, 'info': {'oneOf': [{'$id': 'core/reference/exabyte', 'type': 'object', 'properties': {'materialId': {'description': "Material's identity. Used for protoProperties.", 'type': 'string'}, 'jobId': {'description': "Job's identity", 'type': 'string'}, 'unitId': {'description': 'Id of the unit that extracted the result', 'type': 'string'}}}, {'$id': 'core/reference/experiment', 'title': 'info for characteristic obtained by experiment', 'type': 'object', 'properties': {'type': {'enum': ['experiment']}, 'authors': {'description': 'experiment authors', 'type': 'array', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'title': {'type': 'string', 'description': 'experiment title'}, 'method': {'type': 'string', 'description': 'method used in experiment'}, 'conditions': {'type': 'array', 'items': {'$id': 'core/reference/experiment/condition', 'title': 'condition schema', 'type': 'object', 'properties': {'units': {'description': 'condition unit', 'type': 'string'}, 'scalar': {'description': 'array of condition values', 'type': 'array', 'items': {'type': 'object', 'properties': {'value': {'type': 'string'}}}}, 'name': {'description': 'human-readable name of the condition', 'type': 'string'}}, 'required': ['name']}}, 'location': {'$id': 'core/reference/experiment/location', 'title': 'location schema', 'type': 'object', 'properties': {'latitude': {'description': 'location latitude', 'type': 'number'}, 'longitude': {'description': 'location longitude', 'type': 'number'}}, 'required': ['latitude', 'longitude']}, 'timestamp': {'description': 'epoch time.', 'type': 'number'}, 'note': {'description': 'Note about experiment', 'type': 'string'}, 'references': {'type': 'array', 'description': 'references to literature articles', 'items': {'$id': 'core/reference/literature', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}}}, 'required': ['conditions', 'authors', 'title', 'method', 'timestamp']}]}}}, 'exabyteId': {'description': 'Id of the corresponding item in the entity bank that this property is obtained for', 'type': 'array', 'items': {'type': 'string'}}, 'precision': {'type': 'object'}, 'count': {'description': 'total number of properties among which this property is the best.', 'type': 'number'}, 'systemTags': {'description': 'property system tags, marks property system characteristics, values refined or best (could be both)', 'type': 'array', 'items': {'type': 'string', 'enum': ['isRefined', 'isBest']}}}, 'required': ['data', 'source']}]}, {'$id': '3pse/file/applications/espresso/7.2/pw.x', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'pwx main schema', 'additionalProperties': False, 'type': 'object', 'properties': {'&CONTROL': {'$id': '3pse/file/applications/espresso/7.2/pw.x/control', 'title': 'control schema', 'type': 'object', 'additionalProperties': False, 'properties': {'calculation': {'description': 'A string describing the task to be performed', 'type': 'string', 'enum': ['scf', 'nscf', 'bands', 'relax', 'md', 'vc-relax', 'vc-md'], 'default': 'scf'}, 'title': {'description': 'reprinted on output.', 'type': 'string', 'default': ''}, 'verbosity': {'description': "Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'", 'type': 'string', 'enum': ['high', 'low', 'debug', 'medium', 'minimal', 'default'], 'default': 'low'}, 'restart_mode': {'type': 'string', 'enum': ['from_scratch', 'restart'], 'default': 'from_scratch'}, 'wf_collect': {'type': 'boolean', 'description': 'OBSOLETE - NO LONGER IMPLEMENTED'}, 'nstep': {'description': 'Default: 1 if calculation == \'scf\', \'nscf\', \'bands\'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick "dry run", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform "nstep" steps even if restarting from a previously interrupted calculation.', 'type': 'number', 'default': 1}, 'iprint': {'description': 'band energies are written every iprint iterations', 'type': 'number'}, 'tstress': {'type': 'boolean', 'default': False, 'description': "calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"}, 'tprnfor': {'type': 'boolean', 'description': "calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"}, 'dt': {'type': 'number', 'description': 'time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)', 'default': 20}, 'outdir': {'type': 'string', 'description': 'input, temporary, output files are found in this directory, see also wfcdir'}, 'wfcdir': {'type': 'string', 'description': 'This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x.'}, 'prefix': {'type': 'string', 'description': 'prepended to input/output filenames: prefix.wfc, prefix.rho, etc.', 'default': 'pwscf'}, 'lkpoint_dir': {'type': 'boolean', 'description': 'OBSOLETE - NO LONGER IMPLEMENTED'}, 'max_seconds': {'type': 'number', 'default': 10000000, 'description': 'Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues.'}, 'etot_conv_thr': {'type': 'number', 'default': 0.0001, 'description': 'Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied'}, 'forc_conv_thr': {'type': 'number', 'default': 0.001, 'description': 'Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied'}, 'disk_io': {'type': 'string', 'enum': ['high', 'medium', 'low', 'nowf', 'none'], 'description': 'Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )'}, 'pseudo_dir': {'type': 'string', 'description': "directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"}, 'tefield': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential.'}, 'dipfield': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE.'}, 'lelfield': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !'}, 'nberrycyc': {'type': 'integer', 'default': 1, 'description': 'In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density'}, 'lorbm': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. perform orbital magnetization calculation.'}, 'lberry': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation'}, 'gdir': {'type': 'number', 'description': 'For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) "gdir" is the direction of the field.'}, 'nppstr': {'type': 'number', 'description': 'For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.).'}, 'gate': {'type': 'boolean', 'default': False, 'description': 'In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to \'high\'. Note: this option was called "monopole" in v6.0 and 6.1 of pw.x'}, 'twochem': {'type': 'boolean', 'default': False, 'description': 'IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold.'}, 'lfcp': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP.'}, 'trism': {'type': 'boolean', 'default': False, 'description': "If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}}, '&SYSTEM': {'$id': '3pse/file/applications/espresso/7.2/pw.x/system', 'title': 'system schema', 'type': 'object', 'additionalProperties': False, 'anyOf': [{'properties': {'celldm': {'type': 'array', 'items': {'type': 'number'}, 'minItems': 6, 'maxItems': 6}}}, {'properties': {'A': {'type': 'number'}, 'B': {'type': 'number'}, 'C': {'type': 'number'}, 'cosAB': {'type': 'number'}, 'cosAC': {'type': 'number'}, 'cosBC': {'type': 'number'}}}], 'properties': {'ibrav': {'type': 'integer'}, 'nat': {'type': 'integer', 'description': 'number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)'}, 'ntyp': {'type': 'integer', 'description': 'number of types of atoms in the unit cell'}, 'nbnd': {'type': 'integer', 'description': 'Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)'}, 'nbnd_cond': {'type': 'integer', 'description': 'Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case.'}, 'tot_charge': {'type': 'number', 'default': 0}, 'starting_charge': {'type': 'number', 'default': 0, 'description': "starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."}, 'tot_magnetization': {'type': 'number', 'default': -10000, 'description': 'Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle.'}, 'starting_magnetization': {'type': 'array', 'items': {'type': 'number', 'default': 0, 'minimum': -1, 'maximum': 1}}, 'ecutwfc': {'type': 'number', 'description': 'kinetic energy cutoff (Ry) for wavefunctions'}, 'ecutrho': {'type': 'number', 'description': 'Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc'}, 'ecutfock': {'type': 'number', 'description': 'Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. Must be .gt. ecutwfc. Not implemented for stress calculation and for US-PP and PAW pseudopotentials.'}, 'nr1': {'type': 'integer', 'description': 'Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)'}, 'nr2': {'type': 'integer', 'description': 'Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)'}, 'nr3': {'type': 'integer', 'description': 'Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)'}, 'nr1s': {'type': 'integer', 'description': 'Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )'}, 'nr2s': {'type': 'integer', 'description': 'Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )'}, 'nr3s': {'type': 'integer', 'description': 'Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )'}, 'nosym': {'type': 'boolean', 'default': False}, 'nosym_evc': {'type': 'boolean', 'default': False}, 'noinv': {'type': 'boolean', 'default': False, 'description': 'if (.TRUE.) disable the usage of k => -k symmetry (time reversal) in k-point generation'}, 'no_t_rev': {'type': 'boolean', 'default': False, 'description': 'if (.TRUE.) disable the usage of magnetic symmetry operations that consist in a rotation + time reversal.'}, 'force_symmorphic': {'type': 'boolean', 'default': False, 'description': 'if (.TRUE.) force the symmetry group to be symmorphic by disabling symmetry operations having an associated fractionary translation'}, 'use_all_frac': {'type': 'boolean', 'default': False}, 'occupations': {'type': 'string', 'enum': ['smearing', 'tetrahedra', 'tetrahedra_lin', 'tetrahedra_opt', 'fixed', 'from_input']}, 'one_atom_occupations': {'type': 'boolean', 'default': False}, 'starting_spin_angle': {'type': 'boolean', 'default': False}, 'degauss_cond': {'type': 'number', 'default': 0, 'description': 'value of the gaussian spreading (Ry) for brillouin-zone integration in the conduction manifold in a two-chemical potential calculation (twochem=.true.).'}, 'nelec_cond': {'type': 'number', 'default': 0, 'description': 'Number of electrons placed in the conduction manifold in a two-chemical potential calculation (twochem=.true.). Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold.'}, 'degauss': {'type': 'number', 'default': 0, 'description': 'value of the gaussian spreading (Ry) for brillouin-zone integration in metals.'}, 'smearing': {'type': 'string', 'enum': ['gaussian', 'gauss', 'methfessel-paxton', 'm-p', 'mp', 'marzari-vanderbilt', 'cold', 'm-v', 'mv', 'fermi-dirac', 'f-d', 'fd'], 'default': 'gaussian'}, 'nspin': {'type': 'integer', 'default': 1}, 'sic_gamma': {'type': 'number', 'default': 0, 'description': 'Strength of the gammaDFT potential.'}, 'pol_type': {'type': 'string', 'enum': ['e', 'h'], 'description': 'Type of polaron in gammaDFT.'}, 'sic_energy': {'type': 'boolean', 'default': False, 'description': 'Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. For structural relaxations, it is recommended to use .false. to avoid doubling the computational cost.'}, 'sci_vb': {'type': 'number', 'default': 0, 'description': 'Valence band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted.'}, 'sci_cb': {'type': 'number', 'default': 0, 'description': 'Conduction band band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted.'}, 'noncolin': {'type': 'boolean', 'default': False, 'description': 'if .true. the program will perform a noncollinear calculation.'}, 'ecfixed': {'type': 'number', 'default': 0}, 'qcutz': {'type': 'number', 'default': 0}, 'q2sigma': {'type': 'number', 'default': 0.1}, 'input_dft': {'type': 'string', 'description': "Exchange-correlation functional: eg 'PBE', 'BLYP' etc See Modules/funct.f90 for allowed values. Overrides the value read from pseudopotential files. Use with care and if you know what you are doing!"}, 'ace': {'type': 'boolean', 'default': True, 'description': 'Use Adaptively Compressed Exchange operator as in Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092'}, 'exx_fraction': {'type': 'number', 'description': "Fraction of EXX for hybrid functional calculations. In the case of input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP' the exx_fraction default value is 0.20."}, 'screening_parameter': {'type': 'number', 'default': 0.106, 'description': 'screening_parameter for HSE like hybrid functionals.'}, 'exxdiv_treatment': {'type': 'string', 'default': 'gygi-baldereschi', 'enum': ['gygi-baldereschi', 'vcut_spherical', 'vcut_ws', 'none']}, 'x_gamma_extrapolation': {'type': 'boolean', 'default': True, 'description': 'Specific for EXX. If .true., extrapolate the G=0 term of the potential'}, 'ecutvcut': {'type': 'number', 'description': 'Reciprocal space cutoff for correcting Coulomb potential divergencies at small q vectors.'}, 'nqx1': {'type': 'integer', 'default': 0, 'description': 'Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points.'}, 'nqx2': {'type': 'integer', 'description': 'Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points.'}, 'nqx3': {'type': 'integer', 'description': 'Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points.'}, 'localization_thr': {'type': 'number', 'default': 0, 'description': 'Overlap threshold over which the exchange integral over a pair of localized orbitals is included in the evaluation of EXX operator. Any value greater than 0.0 triggers the SCDM localization and the evaluation on EXX using the localized orbitals. Very small value of the threshold should yield the same result as the default EXX evaluation'}, 'Hubbard_occ': {'type': 'array', 'items': {'type': 'array', 'items': [{'type': 'integer', 'minimum': 1}, {'type': 'integer', 'minimum': 1, 'maximum': 3}, {'type': 'number'}], 'minItems': 3, 'maxItems': 3}}, 'Hubbard_alpha': {'type': 'array', 'items': {'type': 'number', 'default': 0}}, 'Hubbard_beta': {'type': 'array', 'items': {'type': 'number', 'default': 0}}, 'starting_ns_eigenvalue': {'type': 'array', 'items': {'type': 'array', 'items': {'type': 'array', 'items': {'type': 'number'}}}}, 'dmft': {'type': 'boolean', 'default': False, 'description': 'If true, nscf calculation will exit in restart mode, scf calculation will restart from there if DMFT updates are provided as hdf5 archive. Scf calculation should be used only with electron_maxstep = 1.'}, 'dmft_prefix': {'type': 'string', 'description': 'prepended to hdf5 archive: dmft_prefix.h5'}, 'ensemble_energies': {'type': 'boolean', 'default': False, 'description': 'If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation.'}, 'edir': {'type': 'integer', 'description': 'The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE.'}, 'emaxpos': {'type': 'number', 'default': 0.5, 'description': 'Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE.'}, 'eopreg': {'type': 'number', 'default': 0.1, 'description': 'Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE.'}, 'eamp': {'type': 'number', 'default': 0.001}, 'angle1': {'type': 'array', 'items': {'type': 'number'}, 'maxItems': 1, 'minItems': 1, 'description': 'The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types.'}, 'angle2': {'type': 'array', 'items': {'type': 'number'}, 'maxItems': 1, 'minItems': 1, 'description': 'The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only.'}, 'lforcet': {'type': 'boolean', 'description': 'When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1'}, 'constrained_magnetization': {'type': 'string', 'enum': ['none', 'total', 'atomic', 'total direction', 'atomic direction'], 'default': 'none', 'description': 'Used to perform constrained calculations in magnetic systems.'}, 'fixed_magnetization': {'type': 'array', 'items': {'type': 'number', 'default': 0}, 'maxItems': 3, 'minItems': 3}, 'lambda': {'type': 'number', 'default': 1, 'description': 'parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda'}, 'report': {'type': 'integer', 'default': -1, 'description': 'determines when atomic magnetic moments are printed on output'}, 'lspinorb': {'type': 'boolean', 'description': 'if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit.'}, 'assume_isolated': {'type': 'string', 'enum': ['none', 'makov-payne', 'm-p', 'mp', 'martyna-tuckerman', 'm-t', 'mt', 'esm', '2D'], 'default': 'none', 'description': 'Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)'}, 'esm_bc': {'type': 'string', 'enum': ['pbc', 'bc1', 'bc2', 'bc3'], 'default': 'pbc', 'description': "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."}, 'esm_w': {'type': 'number', 'default': 0, 'description': "If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."}, 'esm_efield': {'type': 'number', 'default': 0, 'description': "If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."}, 'esm_nfit': {'type': 'integer', 'default': 4, 'description': "If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."}, 'lgcscf': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF.'}, 'gcscf_mu': {'type': 'number', 'description': 'The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge'}, 'gcscf_conv_thr': {'type': 'number', 'default': 0.01, 'description': 'Convergence threshold of Fermi energy (eV) for GC-SCF.'}, 'gcscf_beta': {'type': 'number', 'default': 0.05, 'description': 'Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite.'}, 'vdw_corr': {'type': 'string', 'enum': ['none', 'grimme-d2', 'Grimme-D2', 'DFT-D', 'dft-d', 'grimme-d3', 'Grimme-D3', 'DFT-D3', 'dft-d3', 'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler', 'MBD', 'mbd', 'many-body-dispersion', 'mbd_vdw', 'XDM', 'xdm'], 'default': 'none', 'description': 'Type of Van der Waals correction'}, 'london': {'type': 'boolean', 'default': False, 'description': "OBSOLESCENT, same as vdw_corr='DFT-D'"}, 'london_s6': {'type': 'number', 'default': 0.75, 'description': 'global scaling parameter for DFT-D. Default is good for PBE.'}, 'london_c6': {'type': 'number', 'description': 'atomic C6 coefficient of each atom type'}, 'london_rvdw': {'type': 'number', 'description': 'atomic vdw radii of each atom type'}, 'london_rcut': {'type': 'number', 'default': 200, 'description': 'cutoff radius (a.u.) for dispersion interactions'}, 'dftd3_version': {'type': 'integer', 'default': 3, 'minimum': 2, 'maximum': 6, 'description': 'Version of Grimme implementation of Grimme-D3'}, 'dftd3_threebody': {'type': 'boolean', 'default': True, 'description': 'Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled.'}, 'ts_vdw_econv_thr': {'type': 'number', 'default': 1e-06, 'description': 'Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it'}, 'ts_vdw_isolated': {'type': 'boolean', 'default': False, 'description': 'Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system.'}, 'xdm': {'type': 'boolean', 'default': False, 'description': "OBSOLESCENT, same as vdw_corr='xdm'"}, 'xdm_a1': {'type': 'number', 'default': 0.6836, 'description': 'Damping function parameter a1 (adimensional)'}, 'xdm_a2': {'type': 'number', 'default': 1.5045, 'description': 'Damping function parameter a2 (angstrom)'}, 'space_group': {'type': 'integer', 'default': 0, 'description': 'The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)'}, 'uniqueb': {'type': 'boolean', 'default': False, 'description': 'Used only for monoclinic lattices'}, 'origin_choice': {'type': 'integer', 'default': 1, 'description': 'Used only for space groups that in the ITA allow the use of two different origins'}, 'rhombohedral': {'type': 'boolean', 'default': True, 'description': 'Used only for rhombohedral space groups.'}, 'zgate': {'type': 'number', 'default': 0.5, 'description': 'used only if gate = .TRUE.'}, 'relaxz': {'type': 'boolean', 'default': False, 'description': 'used only if gate = .TRUE.'}, 'block': {'type': 'boolean', 'default': False, 'description': 'used only if gate = .TRUE.'}, 'block_1': {'type': 'number', 'default': 0.45, 'description': 'used only if gate = .TRUE. and block = .TRUE.'}, 'block_2': {'type': 'number', 'default': 0.55, 'description': 'used only if gate = .TRUE. and block = .TRUE.'}, 'block_height': {'type': 'number', 'default': 0.1, 'description': 'used only if gate = .TRUE. and block = .TRUE.'}, 'nextffield': {'type': 'integer', 'default': 0, 'description': 'Number of activated external ionic force fields.'}}, 'required': ['ibrav', 'nat', 'ntyp', 'ecutwfc']}, '&ELECTRONS': {'$id': '3pse/file/applications/espresso/7.2/pw.x/electrons', 'title': 'electrons schema', 'type': 'object', 'additionalProperties': False, 'properties': {'electron_maxstep': {'type': 'integer', 'default': 100, 'description': 'maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops.'}, 'exx_maxstep': {'type': 'integer', 'default': 100, 'description': 'maximum number of outer iterations in a scf calculation with exact exchange.'}, 'scf_must_converge': {'type': 'boolean', 'default': True, 'description': 'If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. Use with care.'}, 'conv_thr': {'type': 'number'}, 'adaptive_thr': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. this turns on the use of an adaptive conv_thr for the inner scf loops when using EXX.'}, 'conv_thr_init': {'type': 'number', 'description': 'When adaptive_thr = .TRUE. this is the convergence threshold used for the first scf cycle.'}, 'conv_thr_multi': {'type': 'number', 'description': 'When adaptive_thr = .TRUE. the convergence threshold for each scf cycle is given by: max( conv_thr, conv_thr_multi * dexx )'}, 'mixing_mode': {'type': 'string', 'enum': ['plain', 'TF', 'local-TF'], 'default': 'plain'}, 'mixing_beta': {'type': 'number', 'description': 'mixing factor for self-consistency'}, 'mixing_ndim': {'type': 'integer', 'default': 8, 'description': 'number of iterations used in mixing scheme'}, 'mixing_fixed_ns': {'type': 'integer', 'default': 0, 'description': 'For DFT+U : number of iterations with fixed ns ( ns is the atomic density appearing in the Hubbard term ).'}, 'diagonalization': {'type': 'string', 'enum': ['david', 'cg', 'ppcg', 'paro', 'ParO', 'rmm-davidson', 'rmm-paro'], 'default': 'david'}, 'diago_thr_init': {'type': 'number', 'description': 'Convergence threshold (ethr) for iterative diagonalization (the check is on eigenvalue convergence).'}, 'diago_cg_maxiter': {'type': 'integer', 'description': 'For conjugate gradient diagonalization: max number of iterations'}, 'diago_ppcg_maxiter': {'type': 'integer', 'description': 'For ppcg diagonalization: max number of iterations'}, 'diago_david_ndim': {'type': 'integer', 'default': 2, 'description': 'For Davidson diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed).'}, 'diago_rmm_ndim': {'type': 'integer', 'default': 4, 'description': 'For RMM-DIIS diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed).'}, 'diago_rmm_conv': {'type': 'boolean', 'default': False, 'description': 'If .TRUE., RMM-DIIS is performed up to converge. If .FALSE., RMM-DIIS is performed only once.'}, 'diago_gs_nblock': {'type': 'integer', 'default': 16, 'description': 'For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization'}, 'diago_full_acc': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties).'}, 'efield': {'type': 'number', 'description': 'Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic.'}, 'efield_cart': {'description': 'Finite electric field (in Ry a.u.=36.3609*10^10 V/m) in cartesian axis. Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are automatic.', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'efield_phase': {'type': 'string', 'enum': ['read', 'write', 'none'], 'default': 'none'}, 'startingpot': {'type': 'string', 'enum': ['atomic', 'file']}, 'startingwfc': {'type': 'string', 'enum': ['atomic', 'atomic+random', 'random', 'file'], 'default': 'atomic+random'}, 'tqr': {'type': 'boolean', 'default': False, 'description': 'If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!'}, 'real_space': {'type': 'boolean', 'default': False, 'description': 'If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing!'}}}, '&IONS': {'oneOf': [{'$id': '3pse/file/applications/espresso/7.2/pw.x/ions', 'title': 'ions schema', 'type': 'object', 'additionalProperties': False, 'oneOf': [{'type': 'object', 'additionalProperties': False, 'properties': {'ion_dynamics': {'type': 'string', 'enum': ['bfgs', 'damp', 'fire'], 'default': 'bfgs', 'description': "CASE: calculation == 'relax'"}}}, {'type': 'object', 'additionalProperties': False, 'properties': {'ion_dynamics': {'type': 'string', 'enum': ['verlet', 'langevin', 'langevin-smc'], 'default': 'verlet', 'description': "CASE: calculation == 'md'"}}}, {'type': 'object', 'additionalProperties': False, 'properties': {'ion_dynamics': {'type': 'string', 'enum': ['bfgs', 'damp'], 'default': 'bfgs', 'description': "CASE: calculation == 'vc-relax'"}}}, {'type': 'object', 'additionalProperties': False, 'properties': {'ion_dynamics': {'type': 'string', 'enum': ['beeman'], 'default': 'beeman', 'description': "CASE: calculation == 'vc-md'"}}}], 'properties': {'ion_positions': {'type': 'string', 'enum': ['default', 'from_input'], 'default': 'default'}, 'ion_velocities': {'type': 'string', 'enum': ['default', 'from_input'], 'default': 'default'}, 'pot_extrapolation': {'type': 'string', 'enum': ['none', 'atomic', 'first_order', 'second_order'], 'default': 'atomic', 'description': 'Used to extrapolate the potential from preceding ionic steps.'}, 'wfc_extrapolation': {'type': 'string', 'enum': ['none', 'first_order', 'second_order'], 'default': 'none', 'description': 'Used to extrapolate the wavefunctions from preceding ionic steps.'}, 'remove_rigid_rot': {'type': 'boolean', 'default': False, 'description': 'This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells.'}, 'ion_temperature': {'type': 'string', 'enum': ['rescaling', 'rescale-v', 'rescale-T', 'reduce-T', 'berendsen', 'andersen', 'svr', 'initial', 'not_controlled'], 'default': 'not_controlled'}, 'tempw': {'type': 'number', 'description': 'Starting temperature (Kelvin) in MD runs target temperature for most thermostats.', 'default': 300}, 'tolp': {'type': 'number', 'description': 'Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp.', 'default': 100}, 'delta_t': {'type': 'number', 'default': 1}, 'nraise': {'type': 'integer', 'default': 1}, 'refold_pos': {'type': 'boolean', 'default': False, 'description': 'This keyword applies only in the case of molecular dynamics or damped dynamics. If true the ions are refolded at each step into the supercell.'}, 'upscale': {'type': 'number', 'description': 'Max reduction factor for conv_thr during structural optimization conv_thr is automatically reduced when the relaxation approaches convergence so that forces are still accurate, but conv_thr will not be reduced to less that conv_thr / upscale.', 'default': 100}, 'bfgs_ndim': {'type': 'integer', 'default': 1, 'description': 'Number of old forces and displacements vectors used in the PULAY mixing of the residual vectors obtained on the basis of the inverse hessian matrix given by the BFGS algorithm.'}, 'trust_radius_max': {'type': 'number', 'description': 'Maximum ionic displacement in the structural relaxation. (bfgs only)', 'default': 0.8}, 'trust_radius_min': {'type': 'number', 'description': 'Minimum ionic displacement in the structural relaxation BFGS is reset when trust_radius < trust_radius_min. (bfgs only)', 'default': 0.001}, 'trust_radius_ini': {'type': 'number', 'description': 'Initial ionic displacement in the structural relaxation. (bfgs only)', 'default': 0.5}, 'w_1': {'type': 'number', 'default': 0.01}, 'w_2': {'type': 'number', 'description': 'Parameters used in line search based on the Wolfe conditions. (bfgs only)', 'default': 0.5}, 'fire_alpha_init': {'type': 'number', 'description': 'Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3', 'default': 0.2}, 'fire_falpha': {'type': 'number', 'description': 'Scaling of the alpha mixing parameter for steps with P > 0;', 'default': 0.99}, 'fire_nmin': {'type': 'integer', 'default': 5, 'description': 'Minimum number of steps with P > 0 before increase of dt'}, 'fire_f_inc': {'type': 'number', 'description': 'Factor for increasing dt', 'default': 1.1}, 'fire_f_dec': {'type': 'number', 'description': 'Factor for decreasing dt', 'default': 0.5}, 'fire_dtmax': {'type': 'number', 'description': 'Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt', 'default': 10}}}, {'type': 'null'}]}, '&CELL': {'oneOf': [{'$id': '3pse/file/applications/espresso/7.2/pw.x/cell', 'title': 'cell schema', 'type': 'object', 'additionalProperties': False, 'oneOf': [{'type': 'object', 'additionalProperties': False, 'properties': {'cell_dynamics': {'type': 'string', 'enum': ['none', 'sd', 'damp-pr', 'damp-w', 'bfgs'], 'default': 'bfgs', 'description': "CASE ( calculation == 'vc-relax' )"}}}, {'type': 'object', 'additionalProperties': False, 'properties': {'cell_dynamics': {'type': 'string', 'enum': ['none', 'pr', 'w'], 'description': "CASE ( calculation == 'vc-md' )"}}}], 'properties': {'press': {'type': 'number', 'description': 'Target pressure [KBar] in a variable-cell md or relaxation run.', 'default': 0}, 'wmass': {'type': 'number', 'description': "Fictitious cell mass [amu] for variable-cell simulations (both 'vc-md' and 'vc-relax'). Default: 0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD; 0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD"}, 'cell_factor': {'type': 'number', 'description': 'Used in the construction of the pseudopotential tables. It should exceed the maximum linear contraction of the cell during a simulation. Default: 2.0 for variable-cell calculations, 1.0 otherwise'}, 'press_conv_thr': {'type': 'number', 'default': 0.5, 'description': "Convergence threshold on the pressure for variable cell relaxation ('vc-relax' : note that the other convergence thresholds for ionic relaxation apply as well)."}, 'cell_dofree': {'type': 'string', 'enum': ['all', 'ibrav', 'a', 'b', 'c', 'fixa', 'fixb', 'fixc', 'x', 'y', 'xy', 'xz', 'xyz', 'shape', 'volume', '2Dxy', '2Dshape', 'epitaxial_ab', 'epitaxial_ac', 'epitaxial_bc'], 'default': 'all', 'description': 'Select which of the cell parameters should be moved'}}}, {'type': 'null'}]}, 'ATOMIC_SPECIES': {'$id': '3pse/file/applications/espresso/7.2/pw.x/atomic-species', 'title': 'atomic species schema', 'type': 'object', 'additionalProperties': False, 'properties': {'values': {'type': 'array', 'items': {'type': 'object', 'additionalProperties': False, 'properties': {'X': {'type': 'string', 'description': 'label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters)'}, 'Mass_X': {'type': 'number', 'description': 'mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)'}, 'PseudoPot_X': {'type': 'string', 'description': 'PseudoPot_X'}}}}}}, 'ATOMIC_POSITIONS': {'$id': '3pse/file/applications/espresso/7.2/pw.x/atomic-positions', 'title': 'atomic positions schema', 'description': 'https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1493', 'type': 'object', 'additionalProperties': False, 'properties': {'card_option': {'type': 'string', 'enum': ['alat', 'bohr', 'angstrom', 'crystal', 'crystal_sg'], 'default': 'alat'}, 'values': {'type': 'array', 'items': {'type': 'object', 'additionalProperties': False, 'properties': {'X': {'type': 'string', 'description': 'label of the atom as specified in ATOMIC_SPECIES'}, 'x': {'type': 'number', 'description': 'atomic positions'}, 'y': {'type': 'number', 'description': 'atomic positions'}, 'z': {'type': 'number', 'description': 'atomic positions'}, 'if_pos(1)': {'default': 1, 'description': 'component i of the force for this atom is multiplied by if_pos(i), which must be either 0 or 1. Used to keep selected atoms and/or selected components fixed in MD dynamics or structural optimization run.', '$id': 'core/primitive/integer-one-or-zero', 'title': 'integer one or zero', 'type': 'integer', 'minimum': 0, 'maximum': 1}, 'if_pos(2)': {'default': 1, 'description': 'component i of the force for this atom is multiplied by if_pos(i), which must be either 0 or 1. Used to keep selected atoms and/or selected components fixed in MD dynamics or structural optimization run.', '$id': 'core/primitive/integer-one-or-zero', 'title': 'integer one or zero', 'type': 'integer', 'minimum': 0, 'maximum': 1}, 'if_pos(3)': {'default': 1, 'description': 'component i of the force for this atom is multiplied by if_pos(i), which must be either 0 or 1. Used to keep selected atoms and/or selected components fixed in MD dynamics or structural optimization run.', '$id': 'core/primitive/integer-one-or-zero', 'title': 'integer one or zero', 'type': 'integer', 'minimum': 0, 'maximum': 1}}, 'required': ['x', 'y', 'z']}}}}, 'K_POINTS': {'$id': '3pse/file/applications/espresso/7.2/pw.x/k-points', 'title': 'k points schema', 'type': 'object', 'additionalProperties': False, 'properties': {'card_option': {'type': 'string', 'enum': ['tpiba', 'automatic', 'crystal', 'gamma', 'tpiba_b', 'crystal_b', 'tpiba_c', 'crystal_c']}, 'values': {'oneOf': [{'type': 'array', 'description': 'K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c', 'items': {'type': 'object', 'additionalProperties': False, 'properties': {'nks': {'type': 'integer', 'description': 'Number of supplied special k-points.'}, 'xk_x': {'type': 'number'}, 'xk_y': {'type': 'number'}, 'xk_z': {'type': 'number'}, 'wk': {'type': 'number'}}}}, {'type': 'object', 'description': 'K_POINTS automatic', 'additionalProperties': False, 'properties': {'nk1': {'type': 'integer', 'description': 'Number of supplied special k-points.'}, 'nk2': {'type': 'integer', 'description': 'Number of supplied special k-points.'}, 'nk3': {'type': 'integer', 'description': 'Number of supplied special k-points.'}, 'sk1': {'type': 'integer', 'description': 'Number of supplied special k-points.'}, 'sk2': {'type': 'integer', 'description': 'Number of supplied special k-points.'}, 'sk3': {'type': 'integer', 'description': 'Number of supplied special k-points.'}}}, {'type': 'null', 'description': 'K_POINTS gamma'}]}}}, 'CELL_PARAMETERS': {'$id': '3pse/file/applications/espresso/7.2/pw.x/cell-parameters', 'title': 'cell parameters schema', 'type': 'object', 'additionalProperties': False, 'properties': {'card_option': {'type': 'string', 'enum': ['alat', 'bohr', 'angstrom'], 'description': 'label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters)'}, 'values': {'type': 'object', 'additionalProperties': False, 'properties': {'v1': {'description': '1st lattice vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'v2': {'description': '2nd lattice vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'v3': {'description': '3rd lattice vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}}}}}, 'HUBBARD': {'$id': '3pse/file/applications/espresso/7.2/pw.x/hubbard', 'title': 'hubbard schema', 'type': 'object', 'additionalProperties': False, 'properties': {'card_option': {'type': 'string', 'enum': ['atomic', 'ortho-atomic', 'norm-atomic', 'wf', 'pseudo']}, 'values': {'oneOf': [{'description': 'IF DFT+U', 'type': 'array', 'items': {'oneOf': [{'type': 'object', 'description': 'https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1764', 'additionalProperties': False, 'properties': {'U': {'type': 'string', 'enum': ['U'], 'description': 'string constant "U"; indicates the specs for the U parameter will be given'}, 'label': {'type': 'string', 'description': 'label of the atom (as defined in ATOMIC_SPECIES)'}, 'manifold': {'type': 'string', 'description': 'specs of the manifold (e.g., 3d, 2p...)'}, 'u_val': {'type': 'number', 'description': 'value of the U parameter (in eV)'}}}, {'type': 'object', 'description': 'https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1784', 'additionalProperties': False, 'properties': {'J0': {'type': 'string', 'enum': ['J0'], 'description': 'string constant "J0"; indicates the specs for the J0 parameter will be given'}, 'label': {'type': 'string', 'description': 'label of the atom (as defined in ATOMIC_SPECIES)'}, 'manifold': {'type': 'string', 'description': 'specs of the manifold (e.g., 3d, 2p...)'}, 'j0_val': {'type': 'number', 'description': 'value of the J0 parameter (in eV)'}}}]}}, {'description': 'IF DFT+U+J', 'type': 'array', 'items': {'type': 'object', 'description': 'https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1817', 'additionalProperties': False, 'properties': {'paramType': {'type': 'string', 'enum': ['U', 'J', 'B', 'E2', 'E3'], 'description': 'character describing the type of Hubbard parameter allowed values: U, J and either B (for d-orbitals) or E2 and E3 (for f-orbitals)'}, 'label': {'type': 'string', 'description': 'label of the atom (as defined in ATOMIC_SPECIES)'}, 'manifold': {'type': 'string', 'description': 'specs of the manifold (e.g., 3d, 2p...)'}, 'paramValue': {'type': 'number', 'description': 'value of the J0 parameter (in eV)'}}}}, {'description': 'IF DFT+U+V', 'type': 'array', 'items': {'oneOf': [{'type': 'object', 'description': 'https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1847', 'additionalProperties': False, 'properties': {'U': {'type': 'string', 'enum': ['U'], 'description': 'string constant "U"; indicates the specs for the U parameter will be given'}, 'label': {'type': 'string', 'description': 'label of the atom (as defined in ATOMIC_SPECIES)'}, 'manifold': {'type': 'string', 'description': 'specs of the manifold (e.g., 3d, 2p...)'}, 'u_val': {'type': 'number', 'description': 'value of the U parameter (in eV)'}}}, {'type': 'object', 'description': 'https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1865', 'additionalProperties': False, 'properties': {'J0': {'type': 'string', 'enum': ['J0'], 'description': 'string constant "J0"; indicates the specs for the J0 parameter will be given'}, 'label': {'type': 'string', 'description': 'label of the atom (as defined in ATOMIC_SPECIES)'}, 'manifold': {'type': 'string', 'description': 'specs of the manifold (e.g., 3d, 2p...)'}, 'j0_val': {'type': 'number', 'description': 'value of the J0 parameter (in eV)'}}}, {'type': 'object', 'description': 'https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1884', 'additionalProperties': False, 'properties': {'V': {'type': 'string', 'enum': ['V'], 'description': 'string constant "V"; indicates the specs for the V parameter will be given'}, 'label(I)': {'type': 'string', 'description': 'label of the atom I (as defined in ATOMIC_SPECIES)'}, 'manifold(I)': {'type': 'string', 'description': 'specs of the manifold for atom I (e.g., 3d, 2p...)'}, 'label(J)': {'type': 'string', 'description': 'label of the atom J (as defined in ATOMIC_SPECIES)'}, 'manifold(J)': {'type': 'string', 'description': 'specs of the manifold for atom J (e.g., 3d, 2p...)'}, 'I': {'type': 'integer', 'description': 'index of the atom I'}, 'J': {'type': 'integer', 'description': 'index of the atom J'}, 'v_val(I,J)': {'type': 'number', 'description': 'value of the V parameter for the atom pair I,J (in eV)'}}}]}}]}}}}}, {'$id': '3pse/file/applications/espresso/7.2/pw.x/electrons', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'electrons schema', 'type': 'object', 'additionalProperties': False, 'properties': {'electron_maxstep': {'type': 'integer', 'default': 100, 'description': 'maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops.'}, 'exx_maxstep': {'type': 'integer', 'default': 100, 'description': 'maximum number of outer iterations in a scf calculation with exact exchange.'}, 'scf_must_converge': {'type': 'boolean', 'default': True, 'description': 'If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. Use with care.'}, 'conv_thr': {'type': 'number'}, 'adaptive_thr': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. this turns on the use of an adaptive conv_thr for the inner scf loops when using EXX.'}, 'conv_thr_init': {'type': 'number', 'description': 'When adaptive_thr = .TRUE. this is the convergence threshold used for the first scf cycle.'}, 'conv_thr_multi': {'type': 'number', 'description': 'When adaptive_thr = .TRUE. the convergence threshold for each scf cycle is given by: max( conv_thr, conv_thr_multi * dexx )'}, 'mixing_mode': {'type': 'string', 'enum': ['plain', 'TF', 'local-TF'], 'default': 'plain'}, 'mixing_beta': {'type': 'number', 'description': 'mixing factor for self-consistency'}, 'mixing_ndim': {'type': 'integer', 'default': 8, 'description': 'number of iterations used in mixing scheme'}, 'mixing_fixed_ns': {'type': 'integer', 'default': 0, 'description': 'For DFT+U : number of iterations with fixed ns ( ns is the atomic density appearing in the Hubbard term ).'}, 'diagonalization': {'type': 'string', 'enum': ['david', 'cg', 'ppcg', 'paro', 'ParO', 'rmm-davidson', 'rmm-paro'], 'default': 'david'}, 'diago_thr_init': {'type': 'number', 'description': 'Convergence threshold (ethr) for iterative diagonalization (the check is on eigenvalue convergence).'}, 'diago_cg_maxiter': {'type': 'integer', 'description': 'For conjugate gradient diagonalization: max number of iterations'}, 'diago_ppcg_maxiter': {'type': 'integer', 'description': 'For ppcg diagonalization: max number of iterations'}, 'diago_david_ndim': {'type': 'integer', 'default': 2, 'description': 'For Davidson diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed).'}, 'diago_rmm_ndim': {'type': 'integer', 'default': 4, 'description': 'For RMM-DIIS diagonalization: dimension of workspace (number of wavefunction packets, at least 2 needed).'}, 'diago_rmm_conv': {'type': 'boolean', 'default': False, 'description': 'If .TRUE., RMM-DIIS is performed up to converge. If .FALSE., RMM-DIIS is performed only once.'}, 'diago_gs_nblock': {'type': 'integer', 'default': 16, 'description': 'For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization'}, 'diago_full_acc': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties).'}, 'efield': {'type': 'number', 'description': 'Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic.'}, 'efield_cart': {'description': 'Finite electric field (in Ry a.u.=36.3609*10^10 V/m) in cartesian axis. Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are automatic.', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'efield_phase': {'type': 'string', 'enum': ['read', 'write', 'none'], 'default': 'none'}, 'startingpot': {'type': 'string', 'enum': ['atomic', 'file']}, 'startingwfc': {'type': 'string', 'enum': ['atomic', 'atomic+random', 'random', 'file'], 'default': 'atomic+random'}, 'tqr': {'type': 'boolean', 'default': False, 'description': 'If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!'}, 'real_space': {'type': 'boolean', 'default': False, 'description': 'If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing!'}}}, {'$id': '3pse/file/applications/espresso/7.2/pw.x/cell', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'cell schema', 'type': 'object', 'additionalProperties': False, 'oneOf': [{'type': 'object', 'additionalProperties': False, 'properties': {'cell_dynamics': {'type': 'string', 'enum': ['none', 'sd', 'damp-pr', 'damp-w', 'bfgs'], 'default': 'bfgs', 'description': "CASE ( calculation == 'vc-relax' )"}}}, {'type': 'object', 'additionalProperties': False, 'properties': {'cell_dynamics': {'type': 'string', 'enum': ['none', 'pr', 'w'], 'description': "CASE ( calculation == 'vc-md' )"}}}], 'properties': {'press': {'type': 'number', 'description': 'Target pressure [KBar] in a variable-cell md or relaxation run.', 'default': 0}, 'wmass': {'type': 'number', 'description': "Fictitious cell mass [amu] for variable-cell simulations (both 'vc-md' and 'vc-relax'). Default: 0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD; 0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD"}, 'cell_factor': {'type': 'number', 'description': 'Used in the construction of the pseudopotential tables. It should exceed the maximum linear contraction of the cell during a simulation. Default: 2.0 for variable-cell calculations, 1.0 otherwise'}, 'press_conv_thr': {'type': 'number', 'default': 0.5, 'description': "Convergence threshold on the pressure for variable cell relaxation ('vc-relax' : note that the other convergence thresholds for ionic relaxation apply as well)."}, 'cell_dofree': {'type': 'string', 'enum': ['all', 'ibrav', 'a', 'b', 'c', 'fixa', 'fixb', 'fixc', 'x', 'y', 'xy', 'xz', 'xyz', 'shape', 'volume', '2Dxy', '2Dshape', 'epitaxial_ab', 'epitaxial_ac', 'epitaxial_bc'], 'default': 'all', 'description': 'Select which of the cell parameters should be moved'}}}, {'$id': '3pse/file/applications/espresso/7.2/pw.x/cell-parameters', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'cell parameters schema', 'type': 'object', 'additionalProperties': False, 'properties': {'card_option': {'type': 'string', 'enum': ['alat', 'bohr', 'angstrom'], 'description': 'label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters)'}, 'values': {'type': 'object', 'additionalProperties': False, 'properties': {'v1': {'description': '1st lattice vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'v2': {'description': '2nd lattice vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'v3': {'description': '3rd lattice vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}}}}}, {'$id': '3pse/file/applications/espresso/7.2/pw.x/ions', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'ions schema', 'type': 'object', 'additionalProperties': False, 'oneOf': [{'type': 'object', 'additionalProperties': False, 'properties': {'ion_dynamics': {'type': 'string', 'enum': ['bfgs', 'damp', 'fire'], 'default': 'bfgs', 'description': "CASE: calculation == 'relax'"}}}, {'type': 'object', 'additionalProperties': False, 'properties': {'ion_dynamics': {'type': 'string', 'enum': ['verlet', 'langevin', 'langevin-smc'], 'default': 'verlet', 'description': "CASE: calculation == 'md'"}}}, {'type': 'object', 'additionalProperties': False, 'properties': {'ion_dynamics': {'type': 'string', 'enum': ['bfgs', 'damp'], 'default': 'bfgs', 'description': "CASE: calculation == 'vc-relax'"}}}, {'type': 'object', 'additionalProperties': False, 'properties': {'ion_dynamics': {'type': 'string', 'enum': ['beeman'], 'default': 'beeman', 'description': "CASE: calculation == 'vc-md'"}}}], 'properties': {'ion_positions': {'type': 'string', 'enum': ['default', 'from_input'], 'default': 'default'}, 'ion_velocities': {'type': 'string', 'enum': ['default', 'from_input'], 'default': 'default'}, 'pot_extrapolation': {'type': 'string', 'enum': ['none', 'atomic', 'first_order', 'second_order'], 'default': 'atomic', 'description': 'Used to extrapolate the potential from preceding ionic steps.'}, 'wfc_extrapolation': {'type': 'string', 'enum': ['none', 'first_order', 'second_order'], 'default': 'none', 'description': 'Used to extrapolate the wavefunctions from preceding ionic steps.'}, 'remove_rigid_rot': {'type': 'boolean', 'default': False, 'description': 'This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells.'}, 'ion_temperature': {'type': 'string', 'enum': ['rescaling', 'rescale-v', 'rescale-T', 'reduce-T', 'berendsen', 'andersen', 'svr', 'initial', 'not_controlled'], 'default': 'not_controlled'}, 'tempw': {'type': 'number', 'description': 'Starting temperature (Kelvin) in MD runs target temperature for most thermostats.', 'default': 300}, 'tolp': {'type': 'number', 'description': 'Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp.', 'default': 100}, 'delta_t': {'type': 'number', 'default': 1}, 'nraise': {'type': 'integer', 'default': 1}, 'refold_pos': {'type': 'boolean', 'default': False, 'description': 'This keyword applies only in the case of molecular dynamics or damped dynamics. If true the ions are refolded at each step into the supercell.'}, 'upscale': {'type': 'number', 'description': 'Max reduction factor for conv_thr during structural optimization conv_thr is automatically reduced when the relaxation approaches convergence so that forces are still accurate, but conv_thr will not be reduced to less that conv_thr / upscale.', 'default': 100}, 'bfgs_ndim': {'type': 'integer', 'default': 1, 'description': 'Number of old forces and displacements vectors used in the PULAY mixing of the residual vectors obtained on the basis of the inverse hessian matrix given by the BFGS algorithm.'}, 'trust_radius_max': {'type': 'number', 'description': 'Maximum ionic displacement in the structural relaxation. (bfgs only)', 'default': 0.8}, 'trust_radius_min': {'type': 'number', 'description': 'Minimum ionic displacement in the structural relaxation BFGS is reset when trust_radius < trust_radius_min. (bfgs only)', 'default': 0.001}, 'trust_radius_ini': {'type': 'number', 'description': 'Initial ionic displacement in the structural relaxation. (bfgs only)', 'default': 0.5}, 'w_1': {'type': 'number', 'default': 0.01}, 'w_2': {'type': 'number', 'description': 'Parameters used in line search based on the Wolfe conditions. (bfgs only)', 'default': 0.5}, 'fire_alpha_init': {'type': 'number', 'description': 'Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3', 'default': 0.2}, 'fire_falpha': {'type': 'number', 'description': 'Scaling of the alpha mixing parameter for steps with P > 0;', 'default': 0.99}, 'fire_nmin': {'type': 'integer', 'default': 5, 'description': 'Minimum number of steps with P > 0 before increase of dt'}, 'fire_f_inc': {'type': 'number', 'description': 'Factor for increasing dt', 'default': 1.1}, 'fire_f_dec': {'type': 'number', 'description': 'Factor for decreasing dt', 'default': 0.5}, 'fire_dtmax': {'type': 'number', 'description': 'Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt', 'default': 10}}}, {'$id': '3pse/file/applications/espresso/7.2/pw.x/k-points', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'k points schema', 'type': 'object', 'additionalProperties': False, 'properties': {'card_option': {'type': 'string', 'enum': ['tpiba', 'automatic', 'crystal', 'gamma', 'tpiba_b', 'crystal_b', 'tpiba_c', 'crystal_c']}, 'values': {'oneOf': [{'type': 'array', 'description': 'K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c', 'items': {'type': 'object', 'additionalProperties': False, 'properties': {'nks': {'type': 'integer', 'description': 'Number of supplied special k-points.'}, 'xk_x': {'type': 'number'}, 'xk_y': {'type': 'number'}, 'xk_z': {'type': 'number'}, 'wk': {'type': 'number'}}}}, {'type': 'object', 'description': 'K_POINTS automatic', 'additionalProperties': False, 'properties': {'nk1': {'type': 'integer', 'description': 'Number of supplied special k-points.'}, 'nk2': {'type': 'integer', 'description': 'Number of supplied special k-points.'}, 'nk3': {'type': 'integer', 'description': 'Number of supplied special k-points.'}, 'sk1': {'type': 'integer', 'description': 'Number of supplied special k-points.'}, 'sk2': {'type': 'integer', 'description': 'Number of supplied special k-points.'}, 'sk3': {'type': 'integer', 'description': 'Number of supplied special k-points.'}}}, {'type': 'null', 'description': 'K_POINTS gamma'}]}}}, {'$id': '3pse/file/applications/espresso/7.2/pw.x/atomic-positions', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'atomic positions schema', 'description': 'https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1493', 'type': 'object', 'additionalProperties': False, 'properties': {'card_option': {'type': 'string', 'enum': ['alat', 'bohr', 'angstrom', 'crystal', 'crystal_sg'], 'default': 'alat'}, 'values': {'type': 'array', 'items': {'type': 'object', 'additionalProperties': False, 'properties': {'X': {'type': 'string', 'description': 'label of the atom as specified in ATOMIC_SPECIES'}, 'x': {'type': 'number', 'description': 'atomic positions'}, 'y': {'type': 'number', 'description': 'atomic positions'}, 'z': {'type': 'number', 'description': 'atomic positions'}, 'if_pos(1)': {'default': 1, 'description': 'component i of the force for this atom is multiplied by if_pos(i), which must be either 0 or 1. Used to keep selected atoms and/or selected components fixed in MD dynamics or structural optimization run.', '$id': 'core/primitive/integer-one-or-zero', 'title': 'integer one or zero', 'type': 'integer', 'minimum': 0, 'maximum': 1}, 'if_pos(2)': {'default': 1, 'description': 'component i of the force for this atom is multiplied by if_pos(i), which must be either 0 or 1. Used to keep selected atoms and/or selected components fixed in MD dynamics or structural optimization run.', '$id': 'core/primitive/integer-one-or-zero', 'title': 'integer one or zero', 'type': 'integer', 'minimum': 0, 'maximum': 1}, 'if_pos(3)': {'default': 1, 'description': 'component i of the force for this atom is multiplied by if_pos(i), which must be either 0 or 1. Used to keep selected atoms and/or selected components fixed in MD dynamics or structural optimization run.', '$id': 'core/primitive/integer-one-or-zero', 'title': 'integer one or zero', 'type': 'integer', 'minimum': 0, 'maximum': 1}}, 'required': ['x', 'y', 'z']}}}}, {'$id': '3pse/file/applications/espresso/7.2/pw.x/hubbard', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'hubbard schema', 'type': 'object', 'additionalProperties': False, 'properties': {'card_option': {'type': 'string', 'enum': ['atomic', 'ortho-atomic', 'norm-atomic', 'wf', 'pseudo']}, 'values': {'oneOf': [{'description': 'IF DFT+U', 'type': 'array', 'items': {'oneOf': [{'type': 'object', 'description': 'https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1764', 'additionalProperties': False, 'properties': {'U': {'type': 'string', 'enum': ['U'], 'description': 'string constant "U"; indicates the specs for the U parameter will be given'}, 'label': {'type': 'string', 'description': 'label of the atom (as defined in ATOMIC_SPECIES)'}, 'manifold': {'type': 'string', 'description': 'specs of the manifold (e.g., 3d, 2p...)'}, 'u_val': {'type': 'number', 'description': 'value of the U parameter (in eV)'}}}, {'type': 'object', 'description': 'https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1784', 'additionalProperties': False, 'properties': {'J0': {'type': 'string', 'enum': ['J0'], 'description': 'string constant "J0"; indicates the specs for the J0 parameter will be given'}, 'label': {'type': 'string', 'description': 'label of the atom (as defined in ATOMIC_SPECIES)'}, 'manifold': {'type': 'string', 'description': 'specs of the manifold (e.g., 3d, 2p...)'}, 'j0_val': {'type': 'number', 'description': 'value of the J0 parameter (in eV)'}}}]}}, {'description': 'IF DFT+U+J', 'type': 'array', 'items': {'type': 'object', 'description': 'https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1817', 'additionalProperties': False, 'properties': {'paramType': {'type': 'string', 'enum': ['U', 'J', 'B', 'E2', 'E3'], 'description': 'character describing the type of Hubbard parameter allowed values: U, J and either B (for d-orbitals) or E2 and E3 (for f-orbitals)'}, 'label': {'type': 'string', 'description': 'label of the atom (as defined in ATOMIC_SPECIES)'}, 'manifold': {'type': 'string', 'description': 'specs of the manifold (e.g., 3d, 2p...)'}, 'paramValue': {'type': 'number', 'description': 'value of the J0 parameter (in eV)'}}}}, {'description': 'IF DFT+U+V', 'type': 'array', 'items': {'oneOf': [{'type': 'object', 'description': 'https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1847', 'additionalProperties': False, 'properties': {'U': {'type': 'string', 'enum': ['U'], 'description': 'string constant "U"; indicates the specs for the U parameter will be given'}, 'label': {'type': 'string', 'description': 'label of the atom (as defined in ATOMIC_SPECIES)'}, 'manifold': {'type': 'string', 'description': 'specs of the manifold (e.g., 3d, 2p...)'}, 'u_val': {'type': 'number', 'description': 'value of the U parameter (in eV)'}}}, {'type': 'object', 'description': 'https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1865', 'additionalProperties': False, 'properties': {'J0': {'type': 'string', 'enum': ['J0'], 'description': 'string constant "J0"; indicates the specs for the J0 parameter will be given'}, 'label': {'type': 'string', 'description': 'label of the atom (as defined in ATOMIC_SPECIES)'}, 'manifold': {'type': 'string', 'description': 'specs of the manifold (e.g., 3d, 2p...)'}, 'j0_val': {'type': 'number', 'description': 'value of the J0 parameter (in eV)'}}}, {'type': 'object', 'description': 'https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1884', 'additionalProperties': False, 'properties': {'V': {'type': 'string', 'enum': ['V'], 'description': 'string constant "V"; indicates the specs for the V parameter will be given'}, 'label(I)': {'type': 'string', 'description': 'label of the atom I (as defined in ATOMIC_SPECIES)'}, 'manifold(I)': {'type': 'string', 'description': 'specs of the manifold for atom I (e.g., 3d, 2p...)'}, 'label(J)': {'type': 'string', 'description': 'label of the atom J (as defined in ATOMIC_SPECIES)'}, 'manifold(J)': {'type': 'string', 'description': 'specs of the manifold for atom J (e.g., 3d, 2p...)'}, 'I': {'type': 'integer', 'description': 'index of the atom I'}, 'J': {'type': 'integer', 'description': 'index of the atom J'}, 'v_val(I,J)': {'type': 'number', 'description': 'value of the V parameter for the atom pair I,J (in eV)'}}}]}}]}}}, {'$id': '3pse/file/applications/espresso/7.2/pw.x/atomic-species', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'atomic species schema', 'type': 'object', 'additionalProperties': False, 'properties': {'values': {'type': 'array', 'items': {'type': 'object', 'additionalProperties': False, 'properties': {'X': {'type': 'string', 'description': 'label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in "Xn" (e.g. Fe1) or "X_*" or "X-*" (e.g. C1, C_h; max total length cannot exceed 3 characters)'}, 'Mass_X': {'type': 'number', 'description': 'mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)'}, 'PseudoPot_X': {'type': 'string', 'description': 'PseudoPot_X'}}}}}}, {'$id': '3pse/file/applications/espresso/7.2/pw.x/control', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'control schema', 'type': 'object', 'additionalProperties': False, 'properties': {'calculation': {'description': 'A string describing the task to be performed', 'type': 'string', 'enum': ['scf', 'nscf', 'bands', 'relax', 'md', 'vc-relax', 'vc-md'], 'default': 'scf'}, 'title': {'description': 'reprinted on output.', 'type': 'string', 'default': ''}, 'verbosity': {'description': "Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'", 'type': 'string', 'enum': ['high', 'low', 'debug', 'medium', 'minimal', 'default'], 'default': 'low'}, 'restart_mode': {'type': 'string', 'enum': ['from_scratch', 'restart'], 'default': 'from_scratch'}, 'wf_collect': {'type': 'boolean', 'description': 'OBSOLETE - NO LONGER IMPLEMENTED'}, 'nstep': {'description': 'Default: 1 if calculation == \'scf\', \'nscf\', \'bands\'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick "dry run", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform "nstep" steps even if restarting from a previously interrupted calculation.', 'type': 'number', 'default': 1}, 'iprint': {'description': 'band energies are written every iprint iterations', 'type': 'number'}, 'tstress': {'type': 'boolean', 'default': False, 'description': "calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"}, 'tprnfor': {'type': 'boolean', 'description': "calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"}, 'dt': {'type': 'number', 'description': 'time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)', 'default': 20}, 'outdir': {'type': 'string', 'description': 'input, temporary, output files are found in this directory, see also wfcdir'}, 'wfcdir': {'type': 'string', 'description': 'This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x.'}, 'prefix': {'type': 'string', 'description': 'prepended to input/output filenames: prefix.wfc, prefix.rho, etc.', 'default': 'pwscf'}, 'lkpoint_dir': {'type': 'boolean', 'description': 'OBSOLETE - NO LONGER IMPLEMENTED'}, 'max_seconds': {'type': 'number', 'default': 10000000, 'description': 'Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues.'}, 'etot_conv_thr': {'type': 'number', 'default': 0.0001, 'description': 'Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied'}, 'forc_conv_thr': {'type': 'number', 'default': 0.001, 'description': 'Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied'}, 'disk_io': {'type': 'string', 'enum': ['high', 'medium', 'low', 'nowf', 'none'], 'description': 'Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )'}, 'pseudo_dir': {'type': 'string', 'description': "directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"}, 'tefield': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential.'}, 'dipfield': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE.'}, 'lelfield': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !'}, 'nberrycyc': {'type': 'integer', 'default': 1, 'description': 'In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density'}, 'lorbm': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. perform orbital magnetization calculation.'}, 'lberry': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation'}, 'gdir': {'type': 'number', 'description': 'For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) "gdir" is the direction of the field.'}, 'nppstr': {'type': 'number', 'description': 'For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.).'}, 'gate': {'type': 'boolean', 'default': False, 'description': 'In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to \'high\'. Note: this option was called "monopole" in v6.0 and 6.1 of pw.x'}, 'twochem': {'type': 'boolean', 'default': False, 'description': 'IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold.'}, 'lfcp': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP.'}, 'trism': {'type': 'boolean', 'default': False, 'description': "If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}}, {'$id': '3pse/file/applications/espresso/7.2/pw.x/system', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'system schema', 'type': 'object', 'additionalProperties': False, 'anyOf': [{'properties': {'celldm': {'type': 'array', 'items': {'type': 'number'}, 'minItems': 6, 'maxItems': 6}}}, {'properties': {'A': {'type': 'number'}, 'B': {'type': 'number'}, 'C': {'type': 'number'}, 'cosAB': {'type': 'number'}, 'cosAC': {'type': 'number'}, 'cosBC': {'type': 'number'}}}], 'properties': {'ibrav': {'type': 'integer'}, 'nat': {'type': 'integer', 'description': 'number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)'}, 'ntyp': {'type': 'integer', 'description': 'number of types of atoms in the unit cell'}, 'nbnd': {'type': 'integer', 'description': 'Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)'}, 'nbnd_cond': {'type': 'integer', 'description': 'Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case.'}, 'tot_charge': {'type': 'number', 'default': 0}, 'starting_charge': {'type': 'number', 'default': 0, 'description': "starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."}, 'tot_magnetization': {'type': 'number', 'default': -10000, 'description': 'Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle.'}, 'starting_magnetization': {'type': 'array', 'items': {'type': 'number', 'default': 0, 'minimum': -1, 'maximum': 1}}, 'ecutwfc': {'type': 'number', 'description': 'kinetic energy cutoff (Ry) for wavefunctions'}, 'ecutrho': {'type': 'number', 'description': 'Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc'}, 'ecutfock': {'type': 'number', 'description': 'Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. Must be .gt. ecutwfc. Not implemented for stress calculation and for US-PP and PAW pseudopotentials.'}, 'nr1': {'type': 'integer', 'description': 'Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)'}, 'nr2': {'type': 'integer', 'description': 'Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)'}, 'nr3': {'type': 'integer', 'description': 'Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)'}, 'nr1s': {'type': 'integer', 'description': 'Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )'}, 'nr2s': {'type': 'integer', 'description': 'Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )'}, 'nr3s': {'type': 'integer', 'description': 'Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )'}, 'nosym': {'type': 'boolean', 'default': False}, 'nosym_evc': {'type': 'boolean', 'default': False}, 'noinv': {'type': 'boolean', 'default': False, 'description': 'if (.TRUE.) disable the usage of k => -k symmetry (time reversal) in k-point generation'}, 'no_t_rev': {'type': 'boolean', 'default': False, 'description': 'if (.TRUE.) disable the usage of magnetic symmetry operations that consist in a rotation + time reversal.'}, 'force_symmorphic': {'type': 'boolean', 'default': False, 'description': 'if (.TRUE.) force the symmetry group to be symmorphic by disabling symmetry operations having an associated fractionary translation'}, 'use_all_frac': {'type': 'boolean', 'default': False}, 'occupations': {'type': 'string', 'enum': ['smearing', 'tetrahedra', 'tetrahedra_lin', 'tetrahedra_opt', 'fixed', 'from_input']}, 'one_atom_occupations': {'type': 'boolean', 'default': False}, 'starting_spin_angle': {'type': 'boolean', 'default': False}, 'degauss_cond': {'type': 'number', 'default': 0, 'description': 'value of the gaussian spreading (Ry) for brillouin-zone integration in the conduction manifold in a two-chemical potential calculation (twochem=.true.).'}, 'nelec_cond': {'type': 'number', 'default': 0, 'description': 'Number of electrons placed in the conduction manifold in a two-chemical potential calculation (twochem=.true.). Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold.'}, 'degauss': {'type': 'number', 'default': 0, 'description': 'value of the gaussian spreading (Ry) for brillouin-zone integration in metals.'}, 'smearing': {'type': 'string', 'enum': ['gaussian', 'gauss', 'methfessel-paxton', 'm-p', 'mp', 'marzari-vanderbilt', 'cold', 'm-v', 'mv', 'fermi-dirac', 'f-d', 'fd'], 'default': 'gaussian'}, 'nspin': {'type': 'integer', 'default': 1}, 'sic_gamma': {'type': 'number', 'default': 0, 'description': 'Strength of the gammaDFT potential.'}, 'pol_type': {'type': 'string', 'enum': ['e', 'h'], 'description': 'Type of polaron in gammaDFT.'}, 'sic_energy': {'type': 'boolean', 'default': False, 'description': 'Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. For structural relaxations, it is recommended to use .false. to avoid doubling the computational cost.'}, 'sci_vb': {'type': 'number', 'default': 0, 'description': 'Valence band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted.'}, 'sci_cb': {'type': 'number', 'default': 0, 'description': 'Conduction band band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted.'}, 'noncolin': {'type': 'boolean', 'default': False, 'description': 'if .true. the program will perform a noncollinear calculation.'}, 'ecfixed': {'type': 'number', 'default': 0}, 'qcutz': {'type': 'number', 'default': 0}, 'q2sigma': {'type': 'number', 'default': 0.1}, 'input_dft': {'type': 'string', 'description': "Exchange-correlation functional: eg 'PBE', 'BLYP' etc See Modules/funct.f90 for allowed values. Overrides the value read from pseudopotential files. Use with care and if you know what you are doing!"}, 'ace': {'type': 'boolean', 'default': True, 'description': 'Use Adaptively Compressed Exchange operator as in Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092'}, 'exx_fraction': {'type': 'number', 'description': "Fraction of EXX for hybrid functional calculations. In the case of input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP' the exx_fraction default value is 0.20."}, 'screening_parameter': {'type': 'number', 'default': 0.106, 'description': 'screening_parameter for HSE like hybrid functionals.'}, 'exxdiv_treatment': {'type': 'string', 'default': 'gygi-baldereschi', 'enum': ['gygi-baldereschi', 'vcut_spherical', 'vcut_ws', 'none']}, 'x_gamma_extrapolation': {'type': 'boolean', 'default': True, 'description': 'Specific for EXX. If .true., extrapolate the G=0 term of the potential'}, 'ecutvcut': {'type': 'number', 'description': 'Reciprocal space cutoff for correcting Coulomb potential divergencies at small q vectors.'}, 'nqx1': {'type': 'integer', 'default': 0, 'description': 'Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points.'}, 'nqx2': {'type': 'integer', 'description': 'Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points.'}, 'nqx3': {'type': 'integer', 'description': 'Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points.'}, 'localization_thr': {'type': 'number', 'default': 0, 'description': 'Overlap threshold over which the exchange integral over a pair of localized orbitals is included in the evaluation of EXX operator. Any value greater than 0.0 triggers the SCDM localization and the evaluation on EXX using the localized orbitals. Very small value of the threshold should yield the same result as the default EXX evaluation'}, 'Hubbard_occ': {'type': 'array', 'items': {'type': 'array', 'items': [{'type': 'integer', 'minimum': 1}, {'type': 'integer', 'minimum': 1, 'maximum': 3}, {'type': 'number'}], 'minItems': 3, 'maxItems': 3}}, 'Hubbard_alpha': {'type': 'array', 'items': {'type': 'number', 'default': 0}}, 'Hubbard_beta': {'type': 'array', 'items': {'type': 'number', 'default': 0}}, 'starting_ns_eigenvalue': {'type': 'array', 'items': {'type': 'array', 'items': {'type': 'array', 'items': {'type': 'number'}}}}, 'dmft': {'type': 'boolean', 'default': False, 'description': 'If true, nscf calculation will exit in restart mode, scf calculation will restart from there if DMFT updates are provided as hdf5 archive. Scf calculation should be used only with electron_maxstep = 1.'}, 'dmft_prefix': {'type': 'string', 'description': 'prepended to hdf5 archive: dmft_prefix.h5'}, 'ensemble_energies': {'type': 'boolean', 'default': False, 'description': 'If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation.'}, 'edir': {'type': 'integer', 'description': 'The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE.'}, 'emaxpos': {'type': 'number', 'default': 0.5, 'description': 'Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE.'}, 'eopreg': {'type': 'number', 'default': 0.1, 'description': 'Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE.'}, 'eamp': {'type': 'number', 'default': 0.001}, 'angle1': {'type': 'array', 'items': {'type': 'number'}, 'maxItems': 1, 'minItems': 1, 'description': 'The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types.'}, 'angle2': {'type': 'array', 'items': {'type': 'number'}, 'maxItems': 1, 'minItems': 1, 'description': 'The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only.'}, 'lforcet': {'type': 'boolean', 'description': 'When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1'}, 'constrained_magnetization': {'type': 'string', 'enum': ['none', 'total', 'atomic', 'total direction', 'atomic direction'], 'default': 'none', 'description': 'Used to perform constrained calculations in magnetic systems.'}, 'fixed_magnetization': {'type': 'array', 'items': {'type': 'number', 'default': 0}, 'maxItems': 3, 'minItems': 3}, 'lambda': {'type': 'number', 'default': 1, 'description': 'parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda'}, 'report': {'type': 'integer', 'default': -1, 'description': 'determines when atomic magnetic moments are printed on output'}, 'lspinorb': {'type': 'boolean', 'description': 'if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit.'}, 'assume_isolated': {'type': 'string', 'enum': ['none', 'makov-payne', 'm-p', 'mp', 'martyna-tuckerman', 'm-t', 'mt', 'esm', '2D'], 'default': 'none', 'description': 'Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)'}, 'esm_bc': {'type': 'string', 'enum': ['pbc', 'bc1', 'bc2', 'bc3'], 'default': 'pbc', 'description': "If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."}, 'esm_w': {'type': 'number', 'default': 0, 'description': "If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."}, 'esm_efield': {'type': 'number', 'default': 0, 'description': "If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."}, 'esm_nfit': {'type': 'integer', 'default': 4, 'description': "If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."}, 'lgcscf': {'type': 'boolean', 'default': False, 'description': 'If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF.'}, 'gcscf_mu': {'type': 'number', 'description': 'The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge'}, 'gcscf_conv_thr': {'type': 'number', 'default': 0.01, 'description': 'Convergence threshold of Fermi energy (eV) for GC-SCF.'}, 'gcscf_beta': {'type': 'number', 'default': 0.05, 'description': 'Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite.'}, 'vdw_corr': {'type': 'string', 'enum': ['none', 'grimme-d2', 'Grimme-D2', 'DFT-D', 'dft-d', 'grimme-d3', 'Grimme-D3', 'DFT-D3', 'dft-d3', 'TS', 'ts', 'ts-vdw', 'ts-vdW', 'tkatchenko-scheffler', 'MBD', 'mbd', 'many-body-dispersion', 'mbd_vdw', 'XDM', 'xdm'], 'default': 'none', 'description': 'Type of Van der Waals correction'}, 'london': {'type': 'boolean', 'default': False, 'description': "OBSOLESCENT, same as vdw_corr='DFT-D'"}, 'london_s6': {'type': 'number', 'default': 0.75, 'description': 'global scaling parameter for DFT-D. Default is good for PBE.'}, 'london_c6': {'type': 'number', 'description': 'atomic C6 coefficient of each atom type'}, 'london_rvdw': {'type': 'number', 'description': 'atomic vdw radii of each atom type'}, 'london_rcut': {'type': 'number', 'default': 200, 'description': 'cutoff radius (a.u.) for dispersion interactions'}, 'dftd3_version': {'type': 'integer', 'default': 3, 'minimum': 2, 'maximum': 6, 'description': 'Version of Grimme implementation of Grimme-D3'}, 'dftd3_threebody': {'type': 'boolean', 'default': True, 'description': 'Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled.'}, 'ts_vdw_econv_thr': {'type': 'number', 'default': 1e-06, 'description': 'Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it'}, 'ts_vdw_isolated': {'type': 'boolean', 'default': False, 'description': 'Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system.'}, 'xdm': {'type': 'boolean', 'default': False, 'description': "OBSOLESCENT, same as vdw_corr='xdm'"}, 'xdm_a1': {'type': 'number', 'default': 0.6836, 'description': 'Damping function parameter a1 (adimensional)'}, 'xdm_a2': {'type': 'number', 'default': 1.5045, 'description': 'Damping function parameter a2 (angstrom)'}, 'space_group': {'type': 'integer', 'default': 0, 'description': 'The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)'}, 'uniqueb': {'type': 'boolean', 'default': False, 'description': 'Used only for monoclinic lattices'}, 'origin_choice': {'type': 'integer', 'default': 1, 'description': 'Used only for space groups that in the ITA allow the use of two different origins'}, 'rhombohedral': {'type': 'boolean', 'default': True, 'description': 'Used only for rhombohedral space groups.'}, 'zgate': {'type': 'number', 'default': 0.5, 'description': 'used only if gate = .TRUE.'}, 'relaxz': {'type': 'boolean', 'default': False, 'description': 'used only if gate = .TRUE.'}, 'block': {'type': 'boolean', 'default': False, 'description': 'used only if gate = .TRUE.'}, 'block_1': {'type': 'number', 'default': 0.45, 'description': 'used only if gate = .TRUE. and block = .TRUE.'}, 'block_2': {'type': 'number', 'default': 0.55, 'description': 'used only if gate = .TRUE. and block = .TRUE.'}, 'block_height': {'type': 'number', 'default': 0.1, 'description': 'used only if gate = .TRUE. and block = .TRUE.'}, 'nextffield': {'type': 'integer', 'default': 0, 'description': 'Number of activated external ionic force fields.'}}, 'required': ['ibrav', 'nat', 'ntyp', 'ecutwfc']}, {'$id': '3pse/db/nist-jarvis/2024.3.13/atoms', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'NIST JARVIS Atoms schema', 'description': 'NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571', 'additionalProperties': False, 'type': 'object', 'properties': {'lattice_mat': {'type': 'array', 'description': 'Crystal lattice vectors as a 3x3 matrix, in Angstroms', 'items': {'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'minItems': 3, 'maxItems': 3}, 'coords': {'type': 'array', 'description': 'Atomic coordinates for each atom in the unit cell', 'items': {'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'minItems': 1}, 'elements': {'type': 'array', 'description': 'Atomic elements for each atom in the unit cell in the same order as `coords`', 'items': {'type': 'string'}, 'minItems': 1}, 'abc': {'description': 'Lattice constants a, b, and c, in Angstroms', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'angles': {'description': 'Angles between lattice vectors alpha, beta, and gamma, in degrees', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'cartesian': {'type': 'boolean', 'description': 'True if the coordinates are in Cartesian space, false if in fractional space'}, 'props': {'type': 'array', 'items': {'type': 'string'}, 'description': 'Additional properties for each of the atoms'}}}, {'$id': '3pse/db/nist-jarvis/2024.3.13/db-entry', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'NIST JARVIS db entry schema', 'description': 'NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571', 'additionalProperties': True, 'type': 'object', 'properties': {'atoms': {'$id': '3pse/db/nist-jarvis/2024.3.13/atoms', 'title': 'NIST JARVIS Atoms schema', 'description': 'NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571', 'additionalProperties': False, 'type': 'object', 'properties': {'lattice_mat': {'type': 'array', 'description': 'Crystal lattice vectors as a 3x3 matrix, in Angstroms', 'items': {'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'minItems': 3, 'maxItems': 3}, 'coords': {'type': 'array', 'description': 'Atomic coordinates for each atom in the unit cell', 'items': {'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'minItems': 1}, 'elements': {'type': 'array', 'description': 'Atomic elements for each atom in the unit cell in the same order as `coords`', 'items': {'type': 'string'}, 'minItems': 1}, 'abc': {'description': 'Lattice constants a, b, and c, in Angstroms', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'angles': {'description': 'Angles between lattice vectors alpha, beta, and gamma, in degrees', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'cartesian': {'type': 'boolean', 'description': 'True if the coordinates are in Cartesian space, false if in fractional space'}, 'props': {'type': 'array', 'items': {'type': 'string'}, 'description': 'Additional properties for each of the atoms'}}}, 'jid': {'type': 'string', 'description': 'The id of the entry in the database, e.g. JVASP-677'}}}, {'$id': 'methods-directory/physical/smearing', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'unit method smearing', 'description': 'Approximating Heaviside step function with smooth function', 'type': 'object', 'allOf': [{'$id': 'method/unit-method', 'title': 'categorized unit method', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'description': 'Instructive parameters defining the method', 'type': 'object'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}}}], 'properties': {'categories': {'$id': 'methods-category/physical/qm/wf/smearing', 'title': 'Smearing methods category schema', 'description': 'Approximating Heaviside step function with smooth function', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm/wf', 'title': 'Methods related to wave functions schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm', 'title': 'Quantum-Mechanical method category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['qm']}}}], 'properties': {'tier2': {'enum': ['wf']}}}], 'properties': {'type': {'enum': ['smearing']}, 'subtype': {'enum': ['gaussian', 'marzari-vanderbilt', 'methfessel-paxton', 'fermi-dirac']}}}}, 'required': ['categories']}, {'$id': 'methods-directory/physical/psp', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'unit method pseudopotential', 'description': 'Core-valence separation by means of pseudopotentials (effective potential)', 'type': 'object', 'allOf': [{'$id': 'method/unit-method', 'title': 'categorized unit method', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'description': 'Instructive parameters defining the method', 'type': 'object'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}}}], 'properties': {'categories': {'$id': 'methods-category/physical/qm/wf/psp', 'title': 'Pseudopotential category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm/wf', 'title': 'Methods related to wave functions schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm', 'title': 'Quantum-Mechanical method category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['qm']}}}], 'properties': {'tier2': {'enum': ['wf']}}}], 'properties': {'type': {'enum': ['psp']}, 'subtype': {'enum': ['us', 'nc', 'nc-fr', 'paw', 'coulomb']}}}, 'data': {'type': 'array', 'items': {'description': 'Specific data based on pseudopotential file.', '$id': 'methods-directory/physical/psp/file', 'title': 'Pseudopotential file', 'type': 'object', 'properties': {'slug': {'enum': ['pseudopotential']}, 'data': {'description': 'Specific data based on pseudopotential file.', '$id': 'methods-directory/physical/psp/file-data-item', 'title': 'File data item', 'type': 'object', 'properties': {'element': {'type': 'string', 'description': 'chemical element'}, 'hash': {'type': 'string', 'description': 'MD5 hash of the pseudopotential file'}, 'type': {'type': 'string', 'description': 'type of pseudization', 'enum': ['us', 'nc', 'nc-fr', 'paw', 'coulomb']}, 'source': {'type': 'string', 'description': 'explains where this came from'}, 'version': {'type': 'string', 'description': 'explains the version of where this came from'}, 'exchangeCorrelation': {'type': 'object', 'properties': {'approximation': {'description': 'DFT approximation', 'type': 'string'}, 'functional': {'description': 'Exchange correlation functional', 'type': 'string'}, 'path': {'description': 'TODO: Use regex once schema draft version has been updated', '$id': 'core/reusable/category-path', 'title': 'category path schema', 'type': 'string'}}}, 'valenceConfiguration': {'type': 'array', 'description': 'contains pseudo orbital information, including orbital names and occupations', 'items': {'$id': 'core/reusable/atomic-orbital', 'title': 'atomic orbital schema', 'type': 'object', 'properties': {'orbitalName': {'type': 'string', 'pattern': '^[1-7][sSpPdDfF]$'}, 'orbitalIndex': {'type': 'integer', 'minimum': 1}, 'principalNumber': {'type': 'integer', 'minimum': 1, 'maximum': 7}, 'angularMomentum': {'type': 'integer', 'minimum': 0, 'maximum': 3}, 'occupation': {'type': 'number', 'description': 'Shell occupation', 'minimum': 0, 'maximum': 14}}}}, 'path': {'type': 'string', 'description': 'location of the pseudopotential file on filesystem'}, 'apps': {'type': 'array', 'description': 'The names of the simulation engines that can use this pseudopotential, e.g. espresso', 'items': {'type': 'string'}}, 'filename': {'type': 'string', 'description': 'filename of pseudopotential file on filesystem'}, 'name': {'type': 'string', 'description': 'name of the data category', 'enum': ['pseudopotential']}}, 'required': ['element', 'type', 'exchangeCorrelation', 'source', 'path', 'apps']}, 'source': {'type': 'object', 'description': 'TODO: remove in the future', 'properties': {'info': {'type': 'object'}, 'type': {'type': 'string'}}}}}}}, 'required': ['categories']}, {'$id': 'methods-directory/physical/pw', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'unit method plane wave', 'description': 'Approximating the electronic wave function with a plane wave basis', 'type': 'object', 'allOf': [{'$id': 'method/unit-method', 'title': 'categorized unit method', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'description': 'Instructive parameters defining the method', 'type': 'object'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}}}], 'properties': {'categories': {'$id': 'methods-category/physical/qm/wf/pw', 'title': 'Plane wave catgeory schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm/wf', 'title': 'Methods related to wave functions schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm', 'title': 'Quantum-Mechanical method category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['qm']}}}], 'properties': {'tier2': {'enum': ['wf']}}}], 'properties': {'type': {'enum': ['pw']}}}}, 'required': ['categories']}, {'$id': 'methods-directory/physical/tetrahedron', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'unit method tetrahedron', 'type': 'object', 'allOf': [{'$id': 'method/unit-method', 'title': 'categorized unit method', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'description': 'Instructive parameters defining the method', 'type': 'object'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}}}], 'properties': {'categories': {'$id': 'methods-category/physical/qm/wf/tetrahedron', 'title': 'Tetrahedron method for Brillouin zone integration category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm/wf', 'title': 'Methods related to wave functions schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm', 'title': 'Quantum-Mechanical method category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['qm']}}}], 'properties': {'tier2': {'enum': ['wf']}}}], 'properties': {'type': {'enum': ['tetrahedron']}, 'subtype': {'enum': ['linear', 'optimized', 'bloechl']}}}}, 'required': ['categories']}, {'$id': 'methods-directory/physical/psp/file', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Pseudopotential file', 'type': 'object', 'properties': {'slug': {'enum': ['pseudopotential']}, 'data': {'description': 'Specific data based on pseudopotential file.', '$id': 'methods-directory/physical/psp/file-data-item', 'title': 'File data item', 'type': 'object', 'properties': {'element': {'type': 'string', 'description': 'chemical element'}, 'hash': {'type': 'string', 'description': 'MD5 hash of the pseudopotential file'}, 'type': {'type': 'string', 'description': 'type of pseudization', 'enum': ['us', 'nc', 'nc-fr', 'paw', 'coulomb']}, 'source': {'type': 'string', 'description': 'explains where this came from'}, 'version': {'type': 'string', 'description': 'explains the version of where this came from'}, 'exchangeCorrelation': {'type': 'object', 'properties': {'approximation': {'description': 'DFT approximation', 'type': 'string'}, 'functional': {'description': 'Exchange correlation functional', 'type': 'string'}, 'path': {'description': 'TODO: Use regex once schema draft version has been updated', '$id': 'core/reusable/category-path', 'title': 'category path schema', 'type': 'string'}}}, 'valenceConfiguration': {'type': 'array', 'description': 'contains pseudo orbital information, including orbital names and occupations', 'items': {'$id': 'core/reusable/atomic-orbital', 'title': 'atomic orbital schema', 'type': 'object', 'properties': {'orbitalName': {'type': 'string', 'pattern': '^[1-7][sSpPdDfF]$'}, 'orbitalIndex': {'type': 'integer', 'minimum': 1}, 'principalNumber': {'type': 'integer', 'minimum': 1, 'maximum': 7}, 'angularMomentum': {'type': 'integer', 'minimum': 0, 'maximum': 3}, 'occupation': {'type': 'number', 'description': 'Shell occupation', 'minimum': 0, 'maximum': 14}}}}, 'path': {'type': 'string', 'description': 'location of the pseudopotential file on filesystem'}, 'apps': {'type': 'array', 'description': 'The names of the simulation engines that can use this pseudopotential, e.g. espresso', 'items': {'type': 'string'}}, 'filename': {'type': 'string', 'description': 'filename of pseudopotential file on filesystem'}, 'name': {'type': 'string', 'description': 'name of the data category', 'enum': ['pseudopotential']}}, 'required': ['element', 'type', 'exchangeCorrelation', 'source', 'path', 'apps']}, 'source': {'type': 'object', 'description': 'TODO: remove in the future', 'properties': {'info': {'type': 'object'}, 'type': {'type': 'string'}}}}}, {'$id': 'methods-directory/physical/psp/file-data-item', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'File data item', 'type': 'object', 'properties': {'element': {'type': 'string', 'description': 'chemical element'}, 'hash': {'type': 'string', 'description': 'MD5 hash of the pseudopotential file'}, 'type': {'type': 'string', 'description': 'type of pseudization', 'enum': ['us', 'nc', 'nc-fr', 'paw', 'coulomb']}, 'source': {'type': 'string', 'description': 'explains where this came from'}, 'version': {'type': 'string', 'description': 'explains the version of where this came from'}, 'exchangeCorrelation': {'type': 'object', 'properties': {'approximation': {'description': 'DFT approximation', 'type': 'string'}, 'functional': {'description': 'Exchange correlation functional', 'type': 'string'}, 'path': {'description': 'TODO: Use regex once schema draft version has been updated', '$id': 'core/reusable/category-path', 'title': 'category path schema', 'type': 'string'}}}, 'valenceConfiguration': {'type': 'array', 'description': 'contains pseudo orbital information, including orbital names and occupations', 'items': {'$id': 'core/reusable/atomic-orbital', 'title': 'atomic orbital schema', 'type': 'object', 'properties': {'orbitalName': {'type': 'string', 'pattern': '^[1-7][sSpPdDfF]$'}, 'orbitalIndex': {'type': 'integer', 'minimum': 1}, 'principalNumber': {'type': 'integer', 'minimum': 1, 'maximum': 7}, 'angularMomentum': {'type': 'integer', 'minimum': 0, 'maximum': 3}, 'occupation': {'type': 'number', 'description': 'Shell occupation', 'minimum': 0, 'maximum': 14}}}}, 'path': {'type': 'string', 'description': 'location of the pseudopotential file on filesystem'}, 'apps': {'type': 'array', 'description': 'The names of the simulation engines that can use this pseudopotential, e.g. espresso', 'items': {'type': 'string'}}, 'filename': {'type': 'string', 'description': 'filename of pseudopotential file on filesystem'}, 'name': {'type': 'string', 'description': 'name of the data category', 'enum': ['pseudopotential']}}, 'required': ['element', 'type', 'exchangeCorrelation', 'source', 'path', 'apps']}, {'$id': 'methods-directory/physical/ao/dunning', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'unit method ao dunning', 'description': 'Dunning correlation-consistent basis set unit method', 'type': 'object', 'allOf': [{'$id': 'method/unit-method', 'title': 'categorized unit method', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'description': 'Instructive parameters defining the method', 'type': 'object'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}}}], 'properties': {'categories': {'$id': 'methods-category/physical/qm/wf/ao/dunning', 'title': 'Dunning correlation-consistent basis set category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm/wf/ao', 'title': 'Approximating the electronic wave function with a atomic orbital basis schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm/wf', 'title': 'Methods related to wave functions schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm', 'title': 'Quantum-Mechanical method category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['qm']}}}], 'properties': {'tier2': {'enum': ['wf']}}}], 'properties': {'type': {'enum': ['ao']}, 'subtype': {'enum': ['pople', 'dunning', 'other']}}}], 'properties': {'subtype': {'enum': ['dunning']}}}, 'parameters': {'allOf': [{'type': 'object', 'properties': {'basisSlug': {'enum': ['cc-pvdz', 'cc-pvtz', 'cc-pvqz']}}}]}}, 'required': ['categories'], 'definitions': {'ao-basis-dunning': {'type': 'object', 'properties': {'basisSlug': {'enum': ['cc-pvdz', 'cc-pvtz', 'cc-pvqz']}}}}}, {'$id': 'methods-directory/physical/ao/other', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'unit method ao other', 'description': 'Other (neither Pople nor Dunning) basis set unit method', 'type': 'object', 'allOf': [{'$id': 'method/unit-method', 'title': 'categorized unit method', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'description': 'Instructive parameters defining the method', 'type': 'object'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}}}], 'properties': {'categories': {'$id': 'methods-category/physical/qm/wf/ao/other', 'title': 'Other (neither Pople nor Dunning) basis set category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm/wf/ao', 'title': 'Approximating the electronic wave function with a atomic orbital basis schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm/wf', 'title': 'Methods related to wave functions schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm', 'title': 'Quantum-Mechanical method category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['qm']}}}], 'properties': {'tier2': {'enum': ['wf']}}}], 'properties': {'type': {'enum': ['ao']}, 'subtype': {'enum': ['pople', 'dunning', 'other']}}}], 'properties': {'subtype': {'enum': ['other']}}}, 'parameters': {'allOf': [{'type': 'object', 'properties': {'basisSlug': {'enum': ['sto-3g', 'sto-4g', 'sto-6g', 'def2-svp', 'def2-tzvp', 'def2-qzvp', 'cbs-qb3']}}}]}}, 'required': ['categories'], 'definitions': {'ao-basis-other': {'type': 'object', 'properties': {'basisSlug': {'enum': ['sto-3g', 'sto-4g', 'sto-6g', 'def2-svp', 'def2-tzvp', 'def2-qzvp', 'cbs-qb3']}}}}}, {'$id': 'methods-directory/physical/ao/pople', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'unit method ao pople', 'description': 'Pople basis set unit method', 'type': 'object', 'allOf': [{'$id': 'method/unit-method', 'title': 'categorized unit method', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'description': 'Instructive parameters defining the method', 'type': 'object'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}}}], 'properties': {'categories': {'$id': 'methods-category/physical/qm/wf/ao/pople', 'title': 'Pople basis set category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm/wf/ao', 'title': 'Approximating the electronic wave function with a atomic orbital basis schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm/wf', 'title': 'Methods related to wave functions schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm', 'title': 'Quantum-Mechanical method category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['qm']}}}], 'properties': {'tier2': {'enum': ['wf']}}}], 'properties': {'type': {'enum': ['ao']}, 'subtype': {'enum': ['pople', 'dunning', 'other']}}}], 'properties': {'subtype': {'enum': ['pople']}}}, 'parameters': {'allOf': [{'type': 'object', 'properties': {'basisSlug': {'enum': ['3-21G', '6-31G', '6-311G']}}}]}}, 'required': ['categories'], 'definitions': {'ao-basis-pople': {'type': 'object', 'properties': {'basisSlug': {'enum': ['3-21G', '6-31G', '6-311G']}}}}}, {'$id': 'methods-directory/physical/ao/enum-options', 'popleAoBasis': {'enum': ['3-21G', '6-31G', '6-311G']}, 'dunningAoBasis': {'enum': ['cc-pvdz', 'cc-pvtz', 'cc-pvqz']}, 'otherAoBasis': {'enum': ['sto-3g', 'sto-4g', 'sto-6g', 'def2-svp', 'def2-tzvp', 'def2-qzvp', 'cbs-qb3']}}, {'$id': 'methods-directory/legacy/regression', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'legacy method regression', 'type': 'object', 'allOf': [{'$id': 'method', 'title': 'base method', 'type': 'object', 'properties': {'type': {'description': 'general type of this method, eg. `pseudopotential`', 'type': 'string'}, 'subtype': {'description': 'general subtype of this method, eg. `ultra-soft`', 'type': 'string'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}, 'data': {'description': 'additional data specific to method, eg. array of pseudopotentials', 'type': 'object'}}, 'required': ['type', 'subtype']}], 'properties': {'type': {'enum': ['linear', 'kernel_ridge']}, 'subtype': {'enum': ['least_squares', 'ridge']}, 'precision': {'$id': 'methods-directory/mathematical/regression/precision', 'title': 'regression precision', 'type': 'object', 'properties': {'perProperty': {'type': 'array', 'items': {'$id': 'methods-directory/mathematical/regression/precision-per-property', 'title': 'regression precision per property schema', 'type': 'object', 'properties': {'name': {'description': "property name in 'flattened' format", 'type': 'string'}, 'trainingError': {'description': 'training error of the estimator', 'type': 'number'}, 'score': {'description': 'prediction score of the estimator. Eg: r2_score', 'type': 'number'}}, 'required': ['trainingError']}}}}, 'data': {'$id': 'methods-directory/mathematical/regression/data', 'title': 'regression data', 'type': 'object', 'properties': {'perProperty': {'type': 'array', 'items': {'oneOf': [{'$id': 'methods-directory/mathematical/regression/linear/data-per-property', 'title': 'linear regression parameters schema', 'type': 'object', 'properties': {'intercept': {'description': 'intercept (shift) from the linear or non-linear fit of data points', 'type': 'number'}, 'perFeature': {'type': 'array', 'description': 'per-feature (property used for training the ML method/model) parameters', 'items': {'$id': 'methods-directory/mathematical/regression/per-feature-item', 'title': 'per-feature (property used for training the ML method/model) parameters schema', 'type': 'object', 'properties': {'coefficient': {'description': 'coefficient in linear regression', 'type': 'number'}, 'name': {'description': 'feature name', 'type': 'string'}, 'importance': {'description': 'pvalue: https://en.wikipedia.org/wiki/P-value', 'type': 'number'}}, 'required': ['name']}}}, 'required': ['intercept', 'perFeature']}, {'$id': 'methods-directory/mathematical/regression/kernel-ridge/data-per-property', 'title': 'kernel-ridge regression parameters schema', 'type': 'object', 'properties': {'xFit': {'description': 'training data', 'type': 'array'}, 'dualCoefficients': {'description': 'dual coefficients', 'type': 'array'}, 'perFeature': {'type': 'array', 'description': 'per-feature (property used for training the ML method/model) parameters', 'items': {'$id': 'methods-directory/mathematical/regression/per-feature-item', 'title': 'per-feature (property used for training the ML method/model) parameters schema', 'type': 'object', 'properties': {'coefficient': {'description': 'coefficient in linear regression', 'type': 'number'}, 'name': {'description': 'feature name', 'type': 'string'}, 'importance': {'description': 'pvalue: https://en.wikipedia.org/wiki/P-value', 'type': 'number'}}, 'required': ['name']}}}, 'required': ['xFit', 'dualCoefficients', 'perFeature']}]}}, 'dataSet': {'$id': 'methods-directory/mathematical/regression/dataset', 'description': 'dataset for ml', 'type': 'object', 'properties': {'exabyteIds': {'description': 'array of exabyteIds for materials in dataset', 'type': 'array', 'items': {'type': 'string'}}, 'extra': {'description': 'holder for any extra information, eg. coming from user-uploaded CSV file'}}, 'required': ['exabyteIds']}}}}, 'required': ['precision', 'data']}, {'$id': 'methods-directory/legacy/pseudopotential', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'legacy method pseudopotential', 'type': 'object', 'allOf': [{'$id': 'method', 'title': 'base method', 'type': 'object', 'properties': {'type': {'description': 'general type of this method, eg. `pseudopotential`', 'type': 'string'}, 'subtype': {'description': 'general subtype of this method, eg. `ultra-soft`', 'type': 'string'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}, 'data': {'description': 'additional data specific to method, eg. array of pseudopotentials', 'type': 'object'}}, 'required': ['type', 'subtype']}], 'properties': {'type': {'enum': ['pseudopotential']}, 'subtype': {'enum': ['paw', 'nc', 'us', 'any']}}}, {'$id': 'methods-directory/legacy/localorbital', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'legacy method localorbital', 'type': 'object', 'allOf': [{'$id': 'method', 'title': 'base method', 'type': 'object', 'properties': {'type': {'description': 'general type of this method, eg. `pseudopotential`', 'type': 'string'}, 'subtype': {'description': 'general subtype of this method, eg. `ultra-soft`', 'type': 'string'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}, 'data': {'description': 'additional data specific to method, eg. array of pseudopotentials', 'type': 'object'}}, 'required': ['type', 'subtype']}], 'properties': {'type': {'enum': ['localorbital']}, 'subtype': {'enum': ['pople']}}}, {'$id': 'methods-directory/legacy/unknown', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'legacy method unknown', 'type': 'object', 'allOf': [{'$id': 'method', 'title': 'base method', 'type': 'object', 'properties': {'type': {'description': 'general type of this method, eg. `pseudopotential`', 'type': 'string'}, 'subtype': {'description': 'general subtype of this method, eg. `ultra-soft`', 'type': 'string'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}, 'data': {'description': 'additional data specific to method, eg. array of pseudopotentials', 'type': 'object'}}, 'required': ['type', 'subtype']}], 'properties': {'type': {'enum': ['unknown']}, 'subtype': {'enum': ['unknown']}}}, {'$id': 'methods-directory/mathematical/regression', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'unit method regression', 'type': 'object', 'allOf': [{'$id': 'method/unit-method', 'title': 'categorized unit method', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'description': 'Instructive parameters defining the method', 'type': 'object'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}}}], 'properties': {'categories': {'$id': 'methods-category/mathematical/regression', 'title': 'linear methods category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'type': {'enum': ['linear', 'kernel_ridge']}, 'subtype': {'enum': ['least_squares', 'ridge']}}}, 'precision': {'$id': 'methods-directory/mathematical/regression/precision', 'title': 'regression precision', 'type': 'object', 'properties': {'perProperty': {'type': 'array', 'items': {'$id': 'methods-directory/mathematical/regression/precision-per-property', 'title': 'regression precision per property schema', 'type': 'object', 'properties': {'name': {'description': "property name in 'flattened' format", 'type': 'string'}, 'trainingError': {'description': 'training error of the estimator', 'type': 'number'}, 'score': {'description': 'prediction score of the estimator. Eg: r2_score', 'type': 'number'}}, 'required': ['trainingError']}}}}, 'data': {'$id': 'methods-directory/mathematical/regression/data', 'title': 'regression data', 'type': 'object', 'properties': {'perProperty': {'type': 'array', 'items': {'oneOf': [{'$id': 'methods-directory/mathematical/regression/linear/data-per-property', 'title': 'linear regression parameters schema', 'type': 'object', 'properties': {'intercept': {'description': 'intercept (shift) from the linear or non-linear fit of data points', 'type': 'number'}, 'perFeature': {'type': 'array', 'description': 'per-feature (property used for training the ML method/model) parameters', 'items': {'$id': 'methods-directory/mathematical/regression/per-feature-item', 'title': 'per-feature (property used for training the ML method/model) parameters schema', 'type': 'object', 'properties': {'coefficient': {'description': 'coefficient in linear regression', 'type': 'number'}, 'name': {'description': 'feature name', 'type': 'string'}, 'importance': {'description': 'pvalue: https://en.wikipedia.org/wiki/P-value', 'type': 'number'}}, 'required': ['name']}}}, 'required': ['intercept', 'perFeature']}, {'$id': 'methods-directory/mathematical/regression/kernel-ridge/data-per-property', 'title': 'kernel-ridge regression parameters schema', 'type': 'object', 'properties': {'xFit': {'description': 'training data', 'type': 'array'}, 'dualCoefficients': {'description': 'dual coefficients', 'type': 'array'}, 'perFeature': {'type': 'array', 'description': 'per-feature (property used for training the ML method/model) parameters', 'items': {'$id': 'methods-directory/mathematical/regression/per-feature-item', 'title': 'per-feature (property used for training the ML method/model) parameters schema', 'type': 'object', 'properties': {'coefficient': {'description': 'coefficient in linear regression', 'type': 'number'}, 'name': {'description': 'feature name', 'type': 'string'}, 'importance': {'description': 'pvalue: https://en.wikipedia.org/wiki/P-value', 'type': 'number'}}, 'required': ['name']}}}, 'required': ['xFit', 'dualCoefficients', 'perFeature']}]}}, 'dataSet': {'$id': 'methods-directory/mathematical/regression/dataset', 'description': 'dataset for ml', 'type': 'object', 'properties': {'exabyteIds': {'description': 'array of exabyteIds for materials in dataset', 'type': 'array', 'items': {'type': 'string'}}, 'extra': {'description': 'holder for any extra information, eg. coming from user-uploaded CSV file'}}, 'required': ['exabyteIds']}}}}, 'required': ['categories', 'precision', 'data']}, {'$id': 'methods-directory/mathematical/davidson', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Unit method davidson schema', 'description': 'Davidson diagonalization method', 'type': 'object', 'allOf': [{'$id': 'method/unit-method', 'title': 'categorized unit method', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'description': 'Instructive parameters defining the method', 'type': 'object'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}}}], 'properties': {'categories': {'$id': 'methods-category/mathematical/linalg/diag/davidson', 'title': 'Davidson diagonalization method schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/linalg/diag', 'title': 'Matrix diagonalization methods schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/linalg', 'title': 'Linear Algebra category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['linalg']}}}], 'properties': {'tier2': {'enum': ['diag']}}}], 'properties': {'type': {'enum': ['davidson']}}}}, 'required': ['categories']}, {'$id': 'methods-directory/mathematical/cg', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Unit method conjugate gradient', 'description': 'conjugate gradient method schema', 'type': 'object', 'allOf': [{'$id': 'method/unit-method', 'title': 'categorized unit method', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'description': 'Instructive parameters defining the method', 'type': 'object'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}}}], 'properties': {'categories': {'$id': 'methods-category/mathematical/opt/diff/ordern/cg', 'title': 'Conjugate gradient method schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/opt/diff/ordern', 'title': 'Mixed order and higher order algorithms for the optimization of differentiable functions schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/opt/diff', 'title': 'Optimization methods for differentiable functions category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/opt', 'title': 'Mathematical opt schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['opt']}}}], 'properties': {'tier2': {'enum': ['diff']}}}], 'properties': {'tier3': {'enum': ['ordern']}}}], 'properties': {'type': {'enum': ['cg']}}}}, 'required': ['categories']}, {'$id': 'methods-directory/mathematical/regression/data', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'regression data', 'type': 'object', 'properties': {'perProperty': {'type': 'array', 'items': {'oneOf': [{'$id': 'methods-directory/mathematical/regression/linear/data-per-property', 'title': 'linear regression parameters schema', 'type': 'object', 'properties': {'intercept': {'description': 'intercept (shift) from the linear or non-linear fit of data points', 'type': 'number'}, 'perFeature': {'type': 'array', 'description': 'per-feature (property used for training the ML method/model) parameters', 'items': {'$id': 'methods-directory/mathematical/regression/per-feature-item', 'title': 'per-feature (property used for training the ML method/model) parameters schema', 'type': 'object', 'properties': {'coefficient': {'description': 'coefficient in linear regression', 'type': 'number'}, 'name': {'description': 'feature name', 'type': 'string'}, 'importance': {'description': 'pvalue: https://en.wikipedia.org/wiki/P-value', 'type': 'number'}}, 'required': ['name']}}}, 'required': ['intercept', 'perFeature']}, {'$id': 'methods-directory/mathematical/regression/kernel-ridge/data-per-property', 'title': 'kernel-ridge regression parameters schema', 'type': 'object', 'properties': {'xFit': {'description': 'training data', 'type': 'array'}, 'dualCoefficients': {'description': 'dual coefficients', 'type': 'array'}, 'perFeature': {'type': 'array', 'description': 'per-feature (property used for training the ML method/model) parameters', 'items': {'$id': 'methods-directory/mathematical/regression/per-feature-item', 'title': 'per-feature (property used for training the ML method/model) parameters schema', 'type': 'object', 'properties': {'coefficient': {'description': 'coefficient in linear regression', 'type': 'number'}, 'name': {'description': 'feature name', 'type': 'string'}, 'importance': {'description': 'pvalue: https://en.wikipedia.org/wiki/P-value', 'type': 'number'}}, 'required': ['name']}}}, 'required': ['xFit', 'dualCoefficients', 'perFeature']}]}}, 'dataSet': {'$id': 'methods-directory/mathematical/regression/dataset', 'description': 'dataset for ml', 'type': 'object', 'properties': {'exabyteIds': {'description': 'array of exabyteIds for materials in dataset', 'type': 'array', 'items': {'type': 'string'}}, 'extra': {'description': 'holder for any extra information, eg. coming from user-uploaded CSV file'}}, 'required': ['exabyteIds']}}}, {'$id': 'methods-directory/mathematical/regression/per-feature-item', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'per-feature (property used for training the ML method/model) parameters schema', 'type': 'object', 'properties': {'coefficient': {'description': 'coefficient in linear regression', 'type': 'number'}, 'name': {'description': 'feature name', 'type': 'string'}, 'importance': {'description': 'pvalue: https://en.wikipedia.org/wiki/P-value', 'type': 'number'}}, 'required': ['name']}, {'$id': 'methods-directory/mathematical/regression/precision-per-property', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'regression precision per property schema', 'type': 'object', 'properties': {'name': {'description': "property name in 'flattened' format", 'type': 'string'}, 'trainingError': {'description': 'training error of the estimator', 'type': 'number'}, 'score': {'description': 'prediction score of the estimator. Eg: r2_score', 'type': 'number'}}, 'required': ['trainingError']}, {'$id': 'methods-directory/mathematical/regression/dataset', '$schema': 'http://json-schema.org/draft-07/schema#', 'description': 'dataset for ml', 'type': 'object', 'properties': {'exabyteIds': {'description': 'array of exabyteIds for materials in dataset', 'type': 'array', 'items': {'type': 'string'}}, 'extra': {'description': 'holder for any extra information, eg. coming from user-uploaded CSV file'}}, 'required': ['exabyteIds']}, {'$id': 'methods-directory/mathematical/regression/precision', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'regression precision', 'type': 'object', 'properties': {'perProperty': {'type': 'array', 'items': {'$id': 'methods-directory/mathematical/regression/precision-per-property', 'title': 'regression precision per property schema', 'type': 'object', 'properties': {'name': {'description': "property name in 'flattened' format", 'type': 'string'}, 'trainingError': {'description': 'training error of the estimator', 'type': 'number'}, 'score': {'description': 'prediction score of the estimator. Eg: r2_score', 'type': 'number'}}, 'required': ['trainingError']}}}}, {'$id': 'methods-directory/mathematical/regression/kernel-ridge/data-per-property', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'kernel-ridge regression parameters schema', 'type': 'object', 'properties': {'xFit': {'description': 'training data', 'type': 'array'}, 'dualCoefficients': {'description': 'dual coefficients', 'type': 'array'}, 'perFeature': {'type': 'array', 'description': 'per-feature (property used for training the ML method/model) parameters', 'items': {'$id': 'methods-directory/mathematical/regression/per-feature-item', 'title': 'per-feature (property used for training the ML method/model) parameters schema', 'type': 'object', 'properties': {'coefficient': {'description': 'coefficient in linear regression', 'type': 'number'}, 'name': {'description': 'feature name', 'type': 'string'}, 'importance': {'description': 'pvalue: https://en.wikipedia.org/wiki/P-value', 'type': 'number'}}, 'required': ['name']}}}, 'required': ['xFit', 'dualCoefficients', 'perFeature']}, {'$id': 'methods-directory/mathematical/regression/linear/data-per-property', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'linear regression parameters schema', 'type': 'object', 'properties': {'intercept': {'description': 'intercept (shift) from the linear or non-linear fit of data points', 'type': 'number'}, 'perFeature': {'type': 'array', 'description': 'per-feature (property used for training the ML method/model) parameters', 'items': {'$id': 'methods-directory/mathematical/regression/per-feature-item', 'title': 'per-feature (property used for training the ML method/model) parameters schema', 'type': 'object', 'properties': {'coefficient': {'description': 'coefficient in linear regression', 'type': 'number'}, 'name': {'description': 'feature name', 'type': 'string'}, 'importance': {'description': 'pvalue: https://en.wikipedia.org/wiki/P-value', 'type': 'number'}}, 'required': ['name']}}}, 'required': ['intercept', 'perFeature']}, {'$id': 'properties-directory/derived-properties', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'derived properties schema', 'type': 'array', 'items': {'oneOf': [{'$id': 'properties-directory/structural/volume', 'title': 'volume schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['volume']}, 'units': {'enum': ['angstrom^3']}}}, {'$id': 'properties-directory/structural/density', 'title': 'density schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['density']}, 'units': {'enum': ['g/cm^3']}}}, {'$id': 'properties-directory/structural/symmetry', 'title': 'symmetry schema', 'type': 'object', 'properties': {'pointGroupSymbol': {'description': 'point group symbol in Schoenflies notation', 'type': 'string'}, 'spaceGroupSymbol': {'description': 'space group symbol in Hermann–Mauguin notation', 'type': 'string'}, 'tolerance': {'type': 'object', 'description': 'tolerance used for symmetry calculation', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'units': {'enum': ['angstrom']}}}, 'name': {'enum': ['symmetry']}}}, {'$id': 'properties-directory/structural/elemental-ratio', 'title': 'elemental-ratio', 'description': 'ration of this element in the compound', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['elemental_ratio']}, 'value': {'type': 'number', 'minimum': 0, 'maximum': 1}, 'element': {'type': 'string', 'description': 'the element this ratio is for'}}}, {'$id': 'properties-directory/structural/p-norm', 'title': 'p_norm', 'description': 'https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['p-norm']}, 'degree': {'type': 'integer', 'description': 'degree of the dimensionality of the norm'}}}, {'$id': 'properties-directory/structural/inchi', 'title': 'InChI representation schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/string', 'title': 'PrimitiveString', 'type': 'object', 'properties': {'value': {'type': 'string'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['inchi']}}}, {'$id': 'properties-directory/structural/inchi-key', 'title': 'InChI key representation schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/string', 'title': 'PrimitiveString', 'type': 'object', 'properties': {'value': {'type': 'string'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['inchi_key']}}}], 'discriminator': {'propertyName': 'name'}, 'required': ['name']}}, {'$id': 'properties-directory/electronic-configuration', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'electronic configuration schema', 'type': 'object', 'properties': {'charge': {'description': 'total charge of the molecular system', 'type': 'integer'}, 'multiplicity': {'description': 'calculated as 2S+1, with S is the total spin angular momentum', 'type': 'integer'}}}, {'$id': 'properties-directory/elemental/ionization-potential', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'ionization potential', 'description': 'ionization potential for the element', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['ionization_potential']}, 'units': {'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}}}, {'$id': 'properties-directory/elemental/electronegativity', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'electronegativity', 'description': 'electronegativity for the element (Pauling scale)', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['electronegativity']}}}, {'$id': 'properties-directory/elemental/atomic-radius', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'atomic radius', 'description': 'atomic radius', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['atomic_radius']}, 'units': {'enum': ['km', 'm', 'pm', 'nm', 'angstrom', 'a.u.', 'bohr', 'fractional', 'crystal', 'cartesian', 'alat']}}}, {'$id': 'properties-directory/workflow/convergence/kpoint', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'convergence schema for converging a property wrt kpoints', 'type': 'object', 'properties': {'tolerance': {'description': 'tolerance for the property under investigation'}, 'units': {'description': 'units for the property under investigation', 'type': 'string'}, 'property': {'description': 'name of the property under investigation', 'type': 'string'}, 'data': {'type': 'array', 'description': 'kpoint grid and property information', 'items': {'type': 'object', 'properties': {'value': {'description': 'value of the property at this step'}, 'grid': {'description': 'information about the kpoint grid', 'type': 'object'}, 'spacing': {'description': 'optional kpoint spacing information', 'type': 'number'}}, 'required': ['value', 'grid']}}}, 'required': ['tolerance', 'units', 'data']}, {'$id': 'properties-directory/workflow/convergence/electronic', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'electronic self consistency convergence schema', 'type': 'object', 'properties': {'name': {'enum': ['convergence_electronic']}, 'units': {'enum': ['eV', 'rydberg', 'hartree']}, 'data': {'type': 'array', 'items': {'type': 'array', 'items': {'type': 'number'}}}}, 'required': ['data']}, {'$id': 'properties-directory/workflow/convergence/ionic', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'ionic convergence schema', 'type': 'object', 'properties': {'name': {'enum': ['convergence_ionic']}, 'tolerance': {'description': 'for ionic convergence tolerance shows force tolerance'}, 'units': {'description': 'units for force tolerance', 'enum': ['eV']}, 'data': {'type': 'array', 'description': 'energetic and structural information', 'items': {'type': 'object', 'properties': {'energy': {'description': 'converged electronic energy for this structure (last in `electronic`)', 'type': 'number'}, 'structure': {'description': 'TODO: structural information at each step to be here', 'type': 'object'}, 'electronic': {'description': 'data about electronic at this ionic step', 'type': 'object', 'properties': {'units': {'description': 'units for force tolerance', 'enum': ['eV', 'rydberg', 'hartree']}, 'data': {'type': 'array', 'items': {'type': 'number'}}}}}}}}, 'required': ['data']}, {'$id': 'properties-directory/structural/volume', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'volume schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['volume']}, 'units': {'enum': ['angstrom^3']}}}, {'$id': 'properties-directory/structural/symmetry', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'symmetry schema', 'type': 'object', 'properties': {'pointGroupSymbol': {'description': 'point group symbol in Schoenflies notation', 'type': 'string'}, 'spaceGroupSymbol': {'description': 'space group symbol in Hermann–Mauguin notation', 'type': 'string'}, 'tolerance': {'type': 'object', 'description': 'tolerance used for symmetry calculation', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'units': {'enum': ['angstrom']}}}, 'name': {'enum': ['symmetry']}}}, {'$id': 'properties-directory/structural/inchi', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'InChI representation schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/string', 'title': 'PrimitiveString', 'type': 'object', 'properties': {'value': {'type': 'string'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['inchi']}}}, {'$id': 'properties-directory/structural/magnetic-moments', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'magnetic moments', 'description': 'magnetization on each ion', 'type': 'object', 'properties': {'name': {'enum': ['magnetic_moments']}, 'values': {'$id': 'core/reusable/atomic-vectors', 'title': 'atomic vectors schema', 'type': 'array', 'allOf': [{'$id': 'core/primitive/array-of-ids', 'title': 'atomic ids', 'description': 'array of objects containing integer id each', 'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'description': 'integer id of this entry', 'type': 'integer'}}}}], 'items': {'type': 'object', 'properties': {'value': {'$id': 'core/abstract/vector', 'title': 'vector schema', 'oneOf': [{'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, {'$id': 'core/primitive/array-of-3-booleans', 'title': 'array of 3 boolean elements schema', 'type': 'array', 'items': {'type': 'boolean'}, 'minItems': 3, 'maxItems': 3}]}}}}, 'units': {'enum': ['uB']}}}, {'$id': 'properties-directory/structural/p-norm', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'p_norm', 'description': 'https://en.wikipedia.org/wiki/Norm_(mathematics)#p-norm', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['p-norm']}, 'degree': {'type': 'integer', 'description': 'degree of the dimensionality of the norm'}}}, {'$id': 'properties-directory/structural/lattice', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'lattice schema', 'type': 'object', 'allOf': [{'properties': {'vectors': {'$id': 'properties-directory/structural/lattice/lattice-vectors', 'title': 'lattice explicit unit', 'type': 'object', 'allOf': [{'$id': 'core/abstract/3d-vector-basis', 'title': '3 dimensional vector basis', 'type': 'object', 'properties': {'a': {'description': 'first vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'b': {'description': 'second vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'c': {'description': 'third vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}}, 'required': ['a', 'b', 'c']}], 'properties': {'alat': {'description': 'lattice parameter for fractional coordinates', 'type': 'number', 'default': 1}, 'units': {'enum': ['km', 'm', 'pm', 'nm', 'angstrom', 'a.u.', 'bohr', 'fractional', 'crystal', 'cartesian', 'alat']}}}}}, {'$id': 'properties-directory/structural/lattice/lattice-bravais', 'title': 'lattice implicit schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/3d-lattice', 'title': '3 dimensional lattice schema', 'type': 'object', 'properties': {'a': {'description': 'length of the first lattice vector', 'type': 'number'}, 'b': {'description': 'length of the second lattice vector', 'type': 'number'}, 'c': {'description': 'length of the third lattice vector', 'type': 'number'}, 'alpha': {'description': 'angle between first and second lattice vector', 'type': 'number'}, 'beta': {'description': 'angle between second and third lattice vector', 'type': 'number'}, 'gamma': {'description': 'angle between first and third lattice vector', 'type': 'number'}}, 'required': ['a', 'b', 'c', 'alpha', 'beta', 'gamma']}], 'properties': {'type': {'description': 'Bravais lattice type in short notation', '$id': 'properties-directory/structural/lattice/type-enum', 'title': 'lattice type schema', 'type': 'string', 'enum': ['CUB', 'BCC', 'FCC', 'TET', 'MCL', 'ORC', 'ORCC', 'ORCF', 'ORCI', 'HEX', 'BCT', 'TRI', 'MCLC', 'RHL']}, 'units': {'type': 'object', 'properties': {'length': {'type': 'string', 'enum': ['angstrom', 'bohr']}, 'angle': {'type': 'string', 'enum': ['degree', 'radian']}}}}, 'required': ['type']}], 'properties': {'name': {'enum': ['lattice']}}}, {'$id': 'properties-directory/structural/basis', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'basis schema', 'type': 'object', 'properties': {'elements': {'type': 'array', 'items': {'$id': 'properties-directory/structural/basis/atomic-element', 'title': 'atomic elements', 'description': 'elements of atoms by ids, string, unitless', 'type': 'object', 'properties': {'id': {'type': 'number'}, 'value': {'type': 'string'}, 'occurrence': {'description': 'Occurrence is for fractional occupations', 'type': 'number'}, 'oxidationState': {'type': 'number'}}, 'required': ['id', 'value']}}, 'labels': {'description': 'Optional numeric label (e.g., 1, 2, as in Fe1, Fe2) to distinguish same atomic species to attach different spin magnetic moment.', 'type': 'array', 'items': {'properties': {'id': {'type': 'number'}, 'value': {'type': 'number'}}}}, 'coordinates': {'type': 'array', 'items': {'$id': 'properties-directory/structural/basis/atomic-coordinate', 'title': 'atomic coordinate', 'description': 'coordinates of atoms by ids, vector, unitless', 'type': 'object', 'properties': {'id': {'type': 'number'}, 'value': {'$id': 'core/abstract/vector', 'title': 'vector schema', 'oneOf': [{'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, {'$id': 'core/primitive/array-of-3-booleans', 'title': 'array of 3 boolean elements schema', 'type': 'array', 'items': {'type': 'boolean'}, 'minItems': 3, 'maxItems': 3}]}}}}, 'name': {'type': 'string'}, 'units': {'type': 'string'}, 'bonds': {'$id': 'properties-directory/structural/basis/bonds', 'title': 'bonds schema', 'type': 'array', 'items': {'type': 'object', 'properties': {'atomPair': {'description': 'indices of the two connected atoms', 'type': 'array', 'allOf': [{'$id': 'core/primitive/array-of-ids', 'title': 'atomic ids', 'description': 'array of objects containing integer id each', 'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'description': 'integer id of this entry', 'type': 'integer'}}}}], 'minItems': 2, 'maxItems': 2}, 'bondType': {'type': 'string', 'enum': ['single', 'double', 'triple', 'quadruple', 'aromatic', 'tautomeric', 'dative', 'other']}}}, 'uniqueItems': True}}, 'required': ['elements', 'coordinates']}, {'$id': 'properties-directory/structural/elemental-ratio', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'elemental-ratio', 'description': 'ration of this element in the compound', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['elemental_ratio']}, 'value': {'type': 'number', 'minimum': 0, 'maximum': 1}, 'element': {'type': 'string', 'description': 'the element this ratio is for'}}}, {'$id': 'properties-directory/structural/inchi-key', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'InChI key representation schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/string', 'title': 'PrimitiveString', 'type': 'object', 'properties': {'value': {'type': 'string'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['inchi_key']}}}, {'$id': 'properties-directory/structural/atomic-forces', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'atomic forces', 'description': 'coordinates of atoms by ids, vector, unitless', 'type': 'object', 'properties': {'name': {'enum': ['atomic_forces']}, 'values': {'$id': 'core/reusable/atomic-vectors', 'title': 'atomic vectors schema', 'type': 'array', 'allOf': [{'$id': 'core/primitive/array-of-ids', 'title': 'atomic ids', 'description': 'array of objects containing integer id each', 'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'description': 'integer id of this entry', 'type': 'integer'}}}}], 'items': {'type': 'object', 'properties': {'value': {'$id': 'core/abstract/vector', 'title': 'vector schema', 'oneOf': [{'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, {'$id': 'core/primitive/array-of-3-booleans', 'title': 'array of 3 boolean elements schema', 'type': 'array', 'items': {'type': 'boolean'}, 'minItems': 3, 'maxItems': 3}]}}}}, 'units': {'enum': ['eV/bohr', 'eV/angstrom', 'rydberg/a.u.', 'newton', 'kg*m/s^2', 'eV/a.u.']}}}, {'$id': 'properties-directory/structural/molecular-pattern', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'molecular pattern schema', 'type': 'array', 'items': {'anyOf': [{'$id': 'properties-directory/structural/patterns/functional-group', 'title': 'functional group pattern schema', 'type': 'object', 'properties': {'name': {'enum': ['functional_group']}, 'atoms': {'type': 'array', 'allOf': [{'$id': 'core/primitive/array-of-ids', 'title': 'atomic ids', 'description': 'array of objects containing integer id each', 'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'description': 'integer id of this entry', 'type': 'integer'}}}}], 'items': {'type': 'object', 'properties': {'isConnector': {'description': 'whether atom connects to atoms outside of functional group.', 'type': 'boolean'}}}}, 'SMARTS': {'description': 'SMARTS string for classification of FG; https://en.wikipedia.org/wiki/SMILES_arbitrary_target_specification', 'type': 'string'}}}, {'$id': 'properties-directory/structural/patterns/ring', 'title': 'ring pattern schema', 'type': 'object', 'properties': {'name': {'enum': ['ring']}, 'atoms': {'type': 'array', 'allOf': [{'$id': 'core/primitive/array-of-ids', 'title': 'atomic ids', 'description': 'array of objects containing integer id each', 'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'description': 'integer id of this entry', 'type': 'integer'}}}}], 'items': {'type': 'object', 'properties': {'isConnector': {'description': 'whether atom connects to atoms outside of functional group.', 'type': 'boolean'}}}}, 'isAromatic': {'type': 'boolean'}}}, {'$id': 'properties-directory/structural/patterns/special-bond', 'title': 'special bond pattern schema', 'type': 'object', 'description': 'Any bonding interaction that cannot be described by simple 2-atom picture, e.g. 3-center-2-electron bond in diborane', 'properties': {'name': {'enum': ['special_bond']}, 'atoms': {'type': 'array', 'allOf': [{'$id': 'core/primitive/array-of-ids', 'title': 'atomic ids', 'description': 'array of objects containing integer id each', 'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'description': 'integer id of this entry', 'type': 'integer'}}}}], 'items': {'type': 'object', 'properties': {'isConnector': {'description': 'whether atom connects to atoms outside of functional group.', 'type': 'boolean'}}}}}}]}}, {'$id': 'properties-directory/structural/density', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'density schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['density']}, 'units': {'enum': ['g/cm^3']}}}, {'$id': 'properties-directory/structural/patterns/functional-group', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'functional group pattern schema', 'type': 'object', 'properties': {'name': {'enum': ['functional_group']}, 'atoms': {'type': 'array', 'allOf': [{'$id': 'core/primitive/array-of-ids', 'title': 'atomic ids', 'description': 'array of objects containing integer id each', 'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'description': 'integer id of this entry', 'type': 'integer'}}}}], 'items': {'type': 'object', 'properties': {'isConnector': {'description': 'whether atom connects to atoms outside of functional group.', 'type': 'boolean'}}}}, 'SMARTS': {'description': 'SMARTS string for classification of FG; https://en.wikipedia.org/wiki/SMILES_arbitrary_target_specification', 'type': 'string'}}}, {'$id': 'properties-directory/structural/patterns/ring', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'ring pattern schema', 'type': 'object', 'properties': {'name': {'enum': ['ring']}, 'atoms': {'type': 'array', 'allOf': [{'$id': 'core/primitive/array-of-ids', 'title': 'atomic ids', 'description': 'array of objects containing integer id each', 'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'description': 'integer id of this entry', 'type': 'integer'}}}}], 'items': {'type': 'object', 'properties': {'isConnector': {'description': 'whether atom connects to atoms outside of functional group.', 'type': 'boolean'}}}}, 'isAromatic': {'type': 'boolean'}}}, {'$id': 'properties-directory/structural/patterns/special-bond', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'special bond pattern schema', 'type': 'object', 'description': 'Any bonding interaction that cannot be described by simple 2-atom picture, e.g. 3-center-2-electron bond in diborane', 'properties': {'name': {'enum': ['special_bond']}, 'atoms': {'type': 'array', 'allOf': [{'$id': 'core/primitive/array-of-ids', 'title': 'atomic ids', 'description': 'array of objects containing integer id each', 'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'description': 'integer id of this entry', 'type': 'integer'}}}}], 'items': {'type': 'object', 'properties': {'isConnector': {'description': 'whether atom connects to atoms outside of functional group.', 'type': 'boolean'}}}}}}, {'$id': 'properties-directory/structural/lattice/lattice-vectors', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'lattice explicit unit', 'type': 'object', 'allOf': [{'$id': 'core/abstract/3d-vector-basis', 'title': '3 dimensional vector basis', 'type': 'object', 'properties': {'a': {'description': 'first vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'b': {'description': 'second vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'c': {'description': 'third vector', '$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}}, 'required': ['a', 'b', 'c']}], 'properties': {'alat': {'description': 'lattice parameter for fractional coordinates', 'type': 'number', 'default': 1}, 'units': {'enum': ['km', 'm', 'pm', 'nm', 'angstrom', 'a.u.', 'bohr', 'fractional', 'crystal', 'cartesian', 'alat']}}}, {'$id': 'properties-directory/structural/lattice/lattice-bravais', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'lattice implicit schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/3d-lattice', 'title': '3 dimensional lattice schema', 'type': 'object', 'properties': {'a': {'description': 'length of the first lattice vector', 'type': 'number'}, 'b': {'description': 'length of the second lattice vector', 'type': 'number'}, 'c': {'description': 'length of the third lattice vector', 'type': 'number'}, 'alpha': {'description': 'angle between first and second lattice vector', 'type': 'number'}, 'beta': {'description': 'angle between second and third lattice vector', 'type': 'number'}, 'gamma': {'description': 'angle between first and third lattice vector', 'type': 'number'}}, 'required': ['a', 'b', 'c', 'alpha', 'beta', 'gamma']}], 'properties': {'type': {'description': 'Bravais lattice type in short notation', '$id': 'properties-directory/structural/lattice/type-enum', 'title': 'lattice type schema', 'type': 'string', 'enum': ['CUB', 'BCC', 'FCC', 'TET', 'MCL', 'ORC', 'ORCC', 'ORCF', 'ORCI', 'HEX', 'BCT', 'TRI', 'MCLC', 'RHL']}, 'units': {'type': 'object', 'properties': {'length': {'type': 'string', 'enum': ['angstrom', 'bohr']}, 'angle': {'type': 'string', 'enum': ['degree', 'radian']}}}}, 'required': ['type']}, {'$id': 'properties-directory/structural/lattice/type-enum', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'lattice type schema', 'type': 'string', 'enum': ['CUB', 'BCC', 'FCC', 'TET', 'MCL', 'ORC', 'ORCC', 'ORCF', 'ORCI', 'HEX', 'BCT', 'TRI', 'MCLC', 'RHL']}, {'$id': 'properties-directory/structural/lattice/type-extended-enum', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'lattice type extended schema', 'type': 'string', 'enum': ['BCC', 'BCT-1', 'BCT-2', 'CUB', 'FCC', 'HEX', 'MCL', 'MCLC-1', 'MCLC-2', 'MCLC-3', 'MCLC-4', 'MCLC-5', 'ORC', 'ORCC', 'ORCF-1', 'ORCF-2', 'ORCF-3', 'ORCI', 'RHL-1', 'RHL-2', 'TET', 'TRI_1a', 'TRI_2a', 'TRI_1b']}, {'$id': 'properties-directory/structural/basis/atomic-element', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'atomic elements', 'description': 'elements of atoms by ids, string, unitless', 'type': 'object', 'properties': {'id': {'type': 'number'}, 'value': {'type': 'string'}, 'occurrence': {'description': 'Occurrence is for fractional occupations', 'type': 'number'}, 'oxidationState': {'type': 'number'}}, 'required': ['id', 'value']}, {'$id': 'properties-directory/structural/basis/atomic-coordinates', 'title': 'atomic coordinates', 'description': 'coordinates of atoms by ids, vector, unitless', 'type': 'object', 'properties': {'name': {'enum': ['atomic_coordinates']}, 'values': {'type': 'array', 'items': {'$id': 'properties-directory/structural/basis/atomic-coordinate', 'title': 'atomic coordinate', 'description': 'coordinates of atoms by ids, vector, unitless', 'type': 'object', 'properties': {'id': {'type': 'number'}, 'value': {'$id': 'core/abstract/vector', 'title': 'vector schema', 'oneOf': [{'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, {'$id': 'core/primitive/array-of-3-booleans', 'title': 'array of 3 boolean elements schema', 'type': 'array', 'items': {'type': 'boolean'}, 'minItems': 3, 'maxItems': 3}]}}}}, 'units': {'enum': ['km', 'm', 'pm', 'nm', 'angstrom', 'a.u.', 'bohr', 'fractional', 'crystal', 'cartesian', 'alat']}}}, {'$id': 'properties-directory/structural/basis/atomic-constraints', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'atomic constraints', 'description': 'atomic constraints schema', 'type': 'object', 'properties': {'name': {'enum': ['atomic_constraints']}, 'values': {'$id': 'core/reusable/atomic-vectors', 'title': 'atomic vectors schema', 'type': 'array', 'allOf': [{'$id': 'core/primitive/array-of-ids', 'title': 'atomic ids', 'description': 'array of objects containing integer id each', 'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'description': 'integer id of this entry', 'type': 'integer'}}}}], 'items': {'type': 'object', 'properties': {'value': {'$id': 'core/abstract/vector', 'title': 'vector schema', 'oneOf': [{'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, {'$id': 'core/primitive/array-of-3-booleans', 'title': 'array of 3 boolean elements schema', 'type': 'array', 'items': {'type': 'boolean'}, 'minItems': 3, 'maxItems': 3}]}}}}}}, {'$id': 'properties-directory/structural/basis/bonds', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'bonds schema', 'type': 'array', 'items': {'type': 'object', 'properties': {'atomPair': {'description': 'indices of the two connected atoms', 'type': 'array', 'allOf': [{'$id': 'core/primitive/array-of-ids', 'title': 'atomic ids', 'description': 'array of objects containing integer id each', 'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'description': 'integer id of this entry', 'type': 'integer'}}}}], 'minItems': 2, 'maxItems': 2}, 'bondType': {'type': 'string', 'enum': ['single', 'double', 'triple', 'quadruple', 'aromatic', 'tautomeric', 'dative', 'other']}}}, 'uniqueItems': True}, {'$id': 'properties-directory/structural/basis/atomic-coordinate', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'atomic coordinate', 'description': 'coordinates of atoms by ids, vector, unitless', 'type': 'object', 'properties': {'id': {'type': 'number'}, 'value': {'$id': 'core/abstract/vector', 'title': 'vector schema', 'oneOf': [{'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, {'$id': 'core/primitive/array-of-3-booleans', 'title': 'array of 3 boolean elements schema', 'type': 'array', 'items': {'type': 'boolean'}, 'minItems': 3, 'maxItems': 3}]}}}, {'$id': 'properties-directory/non-scalar/vibrational-spectrum', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Vibrational spectrum schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-plot', 'title': '2 dimension plot schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-data', 'title': '2 dimension data schema', 'type': 'object', 'properties': {'xDataArray': {'description': 'array containing values of x Axis', 'type': 'array'}, 'yDataSeries': {'$id': 'core/primitive/1d-data-series', 'title': '1 dimension data series schema', 'type': 'array', 'items': {'type': 'array', 'minItems': 1, 'items': {'type': ['number', 'string']}}}}, 'required': ['xDataArray', 'yDataSeries']}], 'properties': {'xAxis': {'description': 'x Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'yAxis': {'description': 'y Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'legend': {'description': 'Legend of y Axis data series', 'minItems': 1, 'type': 'array'}}, 'required': ['xAxis', 'yAxis']}], 'properties': {'xAxis': {'type': 'object', 'properties': {'label': {'enum': ['frequency', 'wavenumber']}, 'units': {'enum': ['cm-1', 'THz', 'meV']}}}, 'yAxis': {'type': 'object', 'properties': {'label': {'enum': ['Intensity', 'Absorbance', 'Absorption coefficient']}, 'units': {'enum': ['(debye/angstrom)^2', 'km/mol', 'm/mol', 'a.u.']}}}, 'name': {'enum': ['vibrational_spectrum']}}}, {'$id': 'properties-directory/non-scalar/file-content', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'file_content', 'type': 'object', 'allOf': [{'$id': 'core/reusable/file-metadata', 'title': 'file_metadata', 'type': 'object', 'properties': {'pathname': {'description': 'Relative path to the directory that contains the file.', 'type': 'string'}, 'basename': {'description': 'Basename of the file', 'type': 'string', '$comment': 'isGenerative:true'}, 'filetype': {'description': 'What kind of file this is, e.g. image / text', 'type': 'string'}}}], 'properties': {'name': {'enum': ['file_content']}, 'filetype': {'description': 'What kind of file this is, e.g. image / text', 'type': 'string', 'enum': ['image', 'text', 'csv'], '$comment': 'isGenerative:true'}, 'objectData': {'$id': 'core/reusable/object-storage-container-data', 'title': 'Object Storage Container Data', 'type': 'object', 'properties': {'CONTAINER': {'description': 'Object storage container for the file', 'type': 'string'}, 'NAME': {'description': 'Name of the file inside the object storage bucket', 'type': 'string'}, 'PROVIDER': {'description': 'Object storage provider', 'type': 'string'}, 'REGION': {'description': 'Region for the object container specified in Container', 'type': 'string'}, 'SIZE': {'description': 'Size of the file in bytes', 'type': 'integer'}, 'TIMESTAMP': {'description': 'Unix timestamp showing when the file was last modified', 'type': 'string'}}}}, 'required': ['name', 'objectData']}, {'$id': 'properties-directory/non-scalar/band-gaps', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'band gaps schema', 'description': 'contains band gap values', 'type': 'object', 'properties': {'name': {'enum': ['band_gaps']}, 'values': {'type': 'array', 'items': {'$id': 'core/reusable/band-gap', 'title': 'band gap schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'kpointConduction': {'description': 'kpoint inside conduction band in crystal coordinates', '$id': 'core/abstract/point', 'title': 'point schema', 'allOf': [{'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}]}, 'kpointValence': {'description': 'kpoint inside valence band in crystal coordinates', '$id': 'core/abstract/point', 'title': 'point schema', 'allOf': [{'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}]}, 'eigenvalueConduction': {'description': 'eigenvalue at k-point in conduction band', 'type': 'number'}, 'eigenvalueValence': {'description': 'eigenvalue at k-point in valence band', 'type': 'number'}, 'spin': {'type': 'number'}, 'type': {'type': 'string', 'enum': ['direct', 'indirect']}, 'units': {'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}}, 'required': ['type']}}, 'eigenvalues': {'type': 'array', 'items': {'type': 'object', 'properties': {'kpoint': {'$id': 'core/abstract/point', 'title': 'point schema', 'allOf': [{'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}]}, 'weight': {'type': 'number'}, 'eigenvalues': {'type': 'array', 'items': {'type': 'object', 'properties': {'spin': {'type': 'number'}, 'energies': {'type': 'array'}, 'occupations': {'type': 'array'}}}}}}}}, 'required': ['name']}, {'$id': 'properties-directory/non-scalar/potential-profile', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'potential profile schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-plot', 'title': '2 dimension plot schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-data', 'title': '2 dimension data schema', 'type': 'object', 'properties': {'xDataArray': {'description': 'array containing values of x Axis', 'type': 'array'}, 'yDataSeries': {'$id': 'core/primitive/1d-data-series', 'title': '1 dimension data series schema', 'type': 'array', 'items': {'type': 'array', 'minItems': 1, 'items': {'type': ['number', 'string']}}}}, 'required': ['xDataArray', 'yDataSeries']}], 'properties': {'xAxis': {'description': 'x Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'yAxis': {'description': 'y Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'legend': {'description': 'Legend of y Axis data series', 'minItems': 1, 'type': 'array'}}, 'required': ['xAxis', 'yAxis']}], 'properties': {'xAxis': {'type': 'object', 'properties': {'label': {'enum': ['z coordinate']}}}, 'yAxis': {'type': 'object', 'properties': {'label': {'enum': ['energy']}, 'units': {'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}}}, 'name': {'enum': ['potential_profile']}}}, {'$id': 'properties-directory/non-scalar/density-of-states', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'density of states schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-plot', 'title': '2 dimension plot schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-data', 'title': '2 dimension data schema', 'type': 'object', 'properties': {'xDataArray': {'description': 'array containing values of x Axis', 'type': 'array'}, 'yDataSeries': {'$id': 'core/primitive/1d-data-series', 'title': '1 dimension data series schema', 'type': 'array', 'items': {'type': 'array', 'minItems': 1, 'items': {'type': ['number', 'string']}}}}, 'required': ['xDataArray', 'yDataSeries']}], 'properties': {'xAxis': {'description': 'x Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'yAxis': {'description': 'y Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'legend': {'description': 'Legend of y Axis data series', 'minItems': 1, 'type': 'array'}}, 'required': ['xAxis', 'yAxis']}], 'properties': {'xAxis': {'type': 'object', 'properties': {'label': {'enum': ['energy']}, 'units': {'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}}}, 'yAxis': {'type': 'object', 'properties': {'label': {'enum': ['density of states']}, 'units': {'enum': ['states/unitcell']}}}, 'name': {'enum': ['density_of_states']}, 'legend': {'type': 'array', 'items': {'type': 'object', 'properties': {'element': {'description': 'chemical element', 'type': 'string'}, 'index': {'description': 'index inside sub-array of atoms of the same element type', 'type': 'integer'}, 'electronicState': {'description': 'electronic character and shell of PDOS, such as `1s` or `s`, or `total`', 'type': 'string', 'pattern': '^([1-5]{1})?(s|p|d|f|g).*$'}, 'spin': {'description': 'spin of the electronic state', 'type': 'number', 'enum': [0.5, -0.5]}}}}}}, {'$id': 'properties-directory/non-scalar/charge-density-profile', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'charge density profile schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-plot', 'title': '2 dimension plot schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-data', 'title': '2 dimension data schema', 'type': 'object', 'properties': {'xDataArray': {'description': 'array containing values of x Axis', 'type': 'array'}, 'yDataSeries': {'$id': 'core/primitive/1d-data-series', 'title': '1 dimension data series schema', 'type': 'array', 'items': {'type': 'array', 'minItems': 1, 'items': {'type': ['number', 'string']}}}}, 'required': ['xDataArray', 'yDataSeries']}], 'properties': {'xAxis': {'description': 'x Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'yAxis': {'description': 'y Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'legend': {'description': 'Legend of y Axis data series', 'minItems': 1, 'type': 'array'}}, 'required': ['xAxis', 'yAxis']}], 'properties': {'xAxis': {'type': 'object', 'properties': {'label': {'enum': ['z coordinate']}}}, 'yAxis': {'type': 'object', 'properties': {'label': {'enum': ['charge density']}, 'units': {'enum': ['e/A']}}}, 'name': {'enum': ['charge_density_profile']}}}, {'$id': 'properties-directory/non-scalar/hubbard-u', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Hubbard U parameters', 'description': 'Hubbard U values in eV corresponding to atomic species, orbital and site number.', 'type': 'object', 'properties': {'name': {'enum': ['hubbard_u']}, 'units': {'enum': ['eV']}, 'values': {'type': 'array', 'items': {'type': 'object', 'allOf': [{'$id': 'core/reusable/atomic-data-per-orbital-numeric', 'title': 'Atomic data per orbital numeric', 'description': 'Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.', 'type': 'object', 'allOf': [{'$id': 'core/reusable/atomic-data/per-orbital', 'title': 'Atomic data per orbital', 'description': 'Atomic properties per orbital e.g., Hubbard U parameters.', 'type': 'object', 'properties': {'id': {'type': 'integer', 'description': 'Site number or index in the lattice'}, 'atomicSpecies': {'type': 'string', 'pattern': '^[a-zA-Z]{1,2}[\\d+]?$', 'description': 'Example: Co1, Mn'}, 'orbitalName': {'type': 'string', 'pattern': '^[1-7][sSpPdDfF]$'}}}, {'$id': 'core/reusable/atomic-data/value-number', 'title': 'Atomic data numeric properties', 'description': 'Numeric value specific to atomic data', 'type': 'object', 'properties': {'value': {'type': 'number', 'description': 'Value related to a specific property, e.g., Hubbard U, V etc.'}}}]}], 'required': ['id', 'atomicSpecies', 'orbitalName', 'value']}}}, 'required': ['name']}, {'$id': 'properties-directory/non-scalar/reaction-energy-profile', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'reaction energy profile schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-plot', 'title': '2 dimension plot schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-data', 'title': '2 dimension data schema', 'type': 'object', 'properties': {'xDataArray': {'description': 'array containing values of x Axis', 'type': 'array'}, 'yDataSeries': {'$id': 'core/primitive/1d-data-series', 'title': '1 dimension data series schema', 'type': 'array', 'items': {'type': 'array', 'minItems': 1, 'items': {'type': ['number', 'string']}}}}, 'required': ['xDataArray', 'yDataSeries']}], 'properties': {'xAxis': {'description': 'x Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'yAxis': {'description': 'y Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'legend': {'description': 'Legend of y Axis data series', 'minItems': 1, 'type': 'array'}}, 'required': ['xAxis', 'yAxis']}], 'properties': {'xAxis': {'type': 'object', 'properties': {'label': {'enum': ['reaction coordinate']}}}, 'yAxis': {'type': 'object', 'properties': {'label': {'enum': ['energy']}, 'units': {'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}}}, 'name': {'enum': ['reaction_energy_profile']}}}, {'$id': 'properties-directory/non-scalar/phonon-dispersions', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'phonon band structure schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-plot', 'title': '2 dimension plot schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-data', 'title': '2 dimension data schema', 'type': 'object', 'properties': {'xDataArray': {'description': 'array containing values of x Axis', 'type': 'array'}, 'yDataSeries': {'$id': 'core/primitive/1d-data-series', 'title': '1 dimension data series schema', 'type': 'array', 'items': {'type': 'array', 'minItems': 1, 'items': {'type': ['number', 'string']}}}}, 'required': ['xDataArray', 'yDataSeries']}], 'properties': {'xAxis': {'description': 'x Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'yAxis': {'description': 'y Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'legend': {'description': 'Legend of y Axis data series', 'minItems': 1, 'type': 'array'}}, 'required': ['xAxis', 'yAxis']}], 'properties': {'xAxis': {'type': 'object', 'properties': {'label': {'enum': ['qpoints']}, 'units': {'enum': ['km', 'm', 'pm', 'nm', 'angstrom', 'a.u.', 'bohr', 'fractional', 'crystal', 'cartesian', 'alat']}}}, 'yAxis': {'type': 'object', 'properties': {'label': {'enum': ['frequency']}, 'units': {'enum': ['cm-1', 'THz', 'meV']}}}, 'name': {'enum': ['phonon_dispersions']}}}, {'$id': 'properties-directory/non-scalar/average-potential-profile', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'average potential profile schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-plot', 'title': '2 dimension plot schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-data', 'title': '2 dimension data schema', 'type': 'object', 'properties': {'xDataArray': {'description': 'array containing values of x Axis', 'type': 'array'}, 'yDataSeries': {'$id': 'core/primitive/1d-data-series', 'title': '1 dimension data series schema', 'type': 'array', 'items': {'type': 'array', 'minItems': 1, 'items': {'type': ['number', 'string']}}}}, 'required': ['xDataArray', 'yDataSeries']}], 'properties': {'xAxis': {'description': 'x Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'yAxis': {'description': 'y Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'legend': {'description': 'Legend of y Axis data series', 'minItems': 1, 'type': 'array'}}, 'required': ['xAxis', 'yAxis']}], 'properties': {'xAxis': {'properties': {'label': {'enum': ['z coordinate']}, 'units': {'enum': ['km', 'm', 'pm', 'nm', 'angstrom', 'a.u.', 'bohr', 'fractional', 'crystal', 'cartesian', 'alat']}}}, 'yAxis': {'properties': {'label': {'enum': ['energy']}, 'units': {'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}}}, 'name': {'enum': ['average_potential_profile']}}}, {'$id': 'properties-directory/non-scalar/dielectric-tensor', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'dielectric tensor property', 'description': 'The real and imaginary parts of the diagonal elements of the dieletric tensor', 'type': 'object', 'properties': {'name': {'enum': ['dielectric_tensor']}, 'values': {'type': 'array', 'items': {'$id': 'core/reusable/dielectric-tensor-component', 'title': 'Dielectric Tensor', 'type': 'object', 'allOf': [{'$id': 'core/reusable/frequency-function-matrix', 'title': '', 'description': 'Schema for a function of frequency yielding a nx3 matrix', 'type': 'object', 'properties': {'frequencies': {'description': 'Frequencies', 'type': 'array', 'items': {'type': 'number'}}, 'components': {'description': 'Matrix with 3 columns, e.g. x, y, z', 'type': 'array', 'items': {'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}}}}], 'properties': {'part': {'description': 'Real or imaginary part of the dielectric tensor component', 'type': 'string', 'enum': ['real', 'imaginary']}, 'spin': {'type': 'number'}}, 'required': ['part', 'frequencies', 'components']}}}, 'required': ['name']}, {'$id': 'properties-directory/non-scalar/hubbard-v', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Hubbard V parameters', 'description': 'Hubbard V values corresponding to atomic pairs', 'type': 'object', 'properties': {'name': {'enum': ['hubbard_v', 'hubbard_v_nn']}, 'units': {'enum': ['eV']}, 'values': {'type': 'array', 'items': {'type': 'object', 'allOf': [{'$id': 'core/reusable/atomic-data-per-orbital-pair-numeric', 'title': 'Atomic data per orbital pair numeric', 'description': 'Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.', 'type': 'object', 'allOf': [{'$id': 'core/reusable/atomic-data/per-orbital-pair', 'title': 'Atomic data per orbital pair', 'description': 'Atomic properties per orbital pair e.g., Hubbard V parameters.', 'type': 'object', 'properties': {'id': {'type': 'integer', 'description': 'Site number or index in the lattice'}, 'id2': {'type': 'integer', 'description': 'Site number or index in the lattice of second site'}, 'atomicSpecies': {'type': 'string', 'pattern': '^[a-zA-Z]{1,2}[\\d+]?$', 'description': 'Example: Co1, Mn'}, 'atomicSpecies2': {'type': 'string', 'pattern': '^[a-zA-Z]{1,2}[\\d+]?$', 'description': 'Example: Co2, O'}, 'orbitalName': {'type': 'string', 'pattern': '^[1-7][sSpPdDfF]$'}, 'orbitalName2': {'type': 'string', 'pattern': '^[1-7][sSpPdDfF]$'}, 'distance': {'type': 'number', 'description': 'Distance between two sites in Bohr.'}}}, {'$id': 'core/reusable/atomic-data/value-number', 'title': 'Atomic data numeric properties', 'description': 'Numeric value specific to atomic data', 'type': 'object', 'properties': {'value': {'type': 'number', 'description': 'Value related to a specific property, e.g., Hubbard U, V etc.'}}}]}], 'required': ['id', 'id2', 'atomicSpecies', 'atomicSpecies2', 'value']}}}, 'required': ['name']}, {'$id': 'properties-directory/non-scalar/band-structure', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'band structure schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-plot', 'title': '2 dimension plot schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-data', 'title': '2 dimension data schema', 'type': 'object', 'properties': {'xDataArray': {'description': 'array containing values of x Axis', 'type': 'array'}, 'yDataSeries': {'$id': 'core/primitive/1d-data-series', 'title': '1 dimension data series schema', 'type': 'array', 'items': {'type': 'array', 'minItems': 1, 'items': {'type': ['number', 'string']}}}}, 'required': ['xDataArray', 'yDataSeries']}], 'properties': {'xAxis': {'description': 'x Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'yAxis': {'description': 'y Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'legend': {'description': 'Legend of y Axis data series', 'minItems': 1, 'type': 'array'}}, 'required': ['xAxis', 'yAxis']}], 'properties': {'xAxis': {'type': 'object', 'properties': {'label': {'enum': ['kpoints']}, 'units': {'enum': ['km', 'm', 'pm', 'nm', 'angstrom', 'a.u.', 'bohr', 'fractional', 'crystal', 'cartesian', 'alat']}}}, 'yAxis': {'type': 'object', 'properties': {'label': {'enum': ['energy']}, 'units': {'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}}}, 'name': {'enum': ['band_structure']}, 'spin': {'description': 'spin of each band', 'type': 'array', 'items': {'type': 'number', 'enum': [0.5, -0.5]}}}}, {'$id': 'properties-directory/non-scalar/phonon-dos', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Phonon density of states schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-plot', 'title': '2 dimension plot schema', 'type': 'object', 'allOf': [{'$id': 'core/abstract/2d-data', 'title': '2 dimension data schema', 'type': 'object', 'properties': {'xDataArray': {'description': 'array containing values of x Axis', 'type': 'array'}, 'yDataSeries': {'$id': 'core/primitive/1d-data-series', 'title': '1 dimension data series schema', 'type': 'array', 'items': {'type': 'array', 'minItems': 1, 'items': {'type': ['number', 'string']}}}}, 'required': ['xDataArray', 'yDataSeries']}], 'properties': {'xAxis': {'description': 'x Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'yAxis': {'description': 'y Axis object', '$id': 'core/primitive/axis', 'title': 'axis schema', 'type': 'object', 'properties': {'label': {'description': 'label of an axis object', 'type': 'string'}, 'units': {'description': 'units for an axis', 'type': 'string'}}, 'required': ['label']}, 'legend': {'description': 'Legend of y Axis data series', 'minItems': 1, 'type': 'array'}}, 'required': ['xAxis', 'yAxis']}], 'properties': {'xAxis': {'type': 'object', 'properties': {'label': {'enum': ['frequency']}, 'units': {'enum': ['cm-1', 'THz', 'meV']}}}, 'yAxis': {'type': 'object', 'properties': {'label': {'enum': ['Phonon DOS']}, 'units': {'enum': ['states/cm-1', 'states/THz', 'states/meV']}}}, 'name': {'enum': ['phonon_dos']}}}, {'$id': 'properties-directory/non-scalar/total-energy-contributions', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'total energy contributions schema', 'type': 'object', 'properties': {'temperatureEntropy': {'description': 'product of temperature and configurational entropy', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['temperature_entropy']}}}, 'harrisFoulkes': {'description': 'non self-consitent energy based on an input charge density', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['harris_foulkes']}}}, 'oneElectron': {'description': 'kinetic + pseudopotential energy', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['one_electron']}}}, 'hartree': {'description': 'energy due to coulomb potential', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['hartree']}}}, 'exchange': {'description': 'exchange energy', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['exchange']}}}, 'exchangeCorrelation': {'description': 'exchange and correlation energy per particle', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['exchange_correlation']}}}, 'ewald': {'description': 'summation of interaction energies at long length scales due to coloumbic interactions', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['ewald']}}}, 'alphaZ': {'description': 'divergent electrostatic ion interaction in compensating electron gas', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['alphaZ']}}}, 'atomicEnergy': {'description': 'kinetic energy of wavefunctions in the atomic limit', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['atomic_energy']}}}, 'eigenvalues': {'description': 'sum of one electron energies of kinetic, electrostatic, and exchange correlation', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['eigenvalues']}}}, 'PAWDoubleCounting2': {'description': 'double counting correction 2', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['PAW_double-counting_correction_2']}}}, 'PAWDoubleCounting3': {'description': 'double counting correction 3', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['PAW_double-counting_correction_3']}}}, 'hartreeFock': {'description': 'hartree-fock contribution', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['hartree_fock']}}}, 'name': {'enum': ['total_energy_contributions']}, 'units': {'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}}}, {'$id': 'properties-directory/non-scalar/hubbard-v-nn', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Hubbard V parameters for nearest neighbors', 'description': 'Hubbard V value in eV for nearest neighbors used in hp.x output parsing', 'type': 'object', 'allOf': [{'$id': 'properties-directory/non-scalar/hubbard-v', 'title': 'Hubbard V parameters', 'description': 'Hubbard V values corresponding to atomic pairs', 'type': 'object', 'properties': {'name': {'enum': ['hubbard_v', 'hubbard_v_nn']}, 'units': {'enum': ['eV']}, 'values': {'type': 'array', 'items': {'type': 'object', 'allOf': [{'$id': 'core/reusable/atomic-data-per-orbital-pair-numeric', 'title': 'Atomic data per orbital pair numeric', 'description': 'Atomic properties per orbital pair with numeric value e.g., Hubbard V parameters.', 'type': 'object', 'allOf': [{'$id': 'core/reusable/atomic-data/per-orbital-pair', 'title': 'Atomic data per orbital pair', 'description': 'Atomic properties per orbital pair e.g., Hubbard V parameters.', 'type': 'object', 'properties': {'id': {'type': 'integer', 'description': 'Site number or index in the lattice'}, 'id2': {'type': 'integer', 'description': 'Site number or index in the lattice of second site'}, 'atomicSpecies': {'type': 'string', 'pattern': '^[a-zA-Z]{1,2}[\\d+]?$', 'description': 'Example: Co1, Mn'}, 'atomicSpecies2': {'type': 'string', 'pattern': '^[a-zA-Z]{1,2}[\\d+]?$', 'description': 'Example: Co2, O'}, 'orbitalName': {'type': 'string', 'pattern': '^[1-7][sSpPdDfF]$'}, 'orbitalName2': {'type': 'string', 'pattern': '^[1-7][sSpPdDfF]$'}, 'distance': {'type': 'number', 'description': 'Distance between two sites in Bohr.'}}}, {'$id': 'core/reusable/atomic-data/value-number', 'title': 'Atomic data numeric properties', 'description': 'Numeric value specific to atomic data', 'type': 'object', 'properties': {'value': {'type': 'number', 'description': 'Value related to a specific property, e.g., Hubbard U, V etc.'}}}]}], 'required': ['id', 'id2', 'atomicSpecies', 'atomicSpecies2', 'value']}}}, 'required': ['name']}]}, {'$id': 'properties-directory/non-scalar/stress-tensor', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'stress tensor schema', 'type': 'object', 'properties': {'value': {'$id': 'core/abstract/3d-tensor', 'title': '3 dimensional tensor schema', 'type': 'array', 'items': {'$id': 'core/primitive/array-of-3-numbers', 'title': 'array of 3 number elements schema', 'type': 'array', 'items': {'type': 'number'}, 'minItems': 3, 'maxItems': 3}, 'minItems': 3, 'maxItems': 3}, 'name': {'enum': ['stress_tensor']}, 'units': {'enum': ['kbar', 'pa']}}}, {'$id': 'properties-directory/scalar/reaction-energy-barrier', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'reaction energy barrier schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/energy', 'title': 'energy schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'type': 'string'}, 'units': {'anyOf': [{'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}, {'enum': ['eV/A^2']}]}}, 'required': ['name', 'units']}], 'properties': {'name': {'enum': ['reaction_energy_barrier']}}}, {'$id': 'properties-directory/scalar/pressure', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'pressure', 'description': 'average pressure in unit cell', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['pressure']}, 'units': {'enum': ['kbar', 'pa']}}}, {'$id': 'properties-directory/scalar/ionization-potential', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'ionization potential schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/energy', 'title': 'energy schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'type': 'string'}, 'units': {'anyOf': [{'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}, {'enum': ['eV/A^2']}]}}, 'required': ['name', 'units']}], 'properties': {'name': {'enum': ['ionization_potential']}}}, {'$id': 'properties-directory/scalar/fermi-energy', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'fermi energy schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/energy', 'title': 'energy schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'type': 'string'}, 'units': {'anyOf': [{'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}, {'enum': ['eV/A^2']}]}}, 'required': ['name', 'units']}], 'properties': {'name': {'enum': ['fermi_energy']}}}, {'$id': 'properties-directory/scalar/formation-energy', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'formation energy schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/energy', 'title': 'energy schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'type': 'string'}, 'units': {'anyOf': [{'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}, {'enum': ['eV/A^2']}]}}, 'required': ['name', 'units']}], 'properties': {'name': {'enum': ['formation_energy']}}}, {'$id': 'properties-directory/scalar/valence-band-offset', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'valence band offset schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/energy', 'title': 'energy schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'type': 'string'}, 'units': {'anyOf': [{'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}, {'enum': ['eV/A^2']}]}}, 'required': ['name', 'units']}], 'properties': {'name': {'enum': ['valence_band_offset']}}}, {'$id': 'properties-directory/scalar/surface-energy', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'surface energy schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/energy', 'title': 'energy schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'type': 'string'}, 'units': {'anyOf': [{'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}, {'enum': ['eV/A^2']}]}}, 'required': ['name', 'units']}], 'properties': {'name': {'enum': ['surface_energy']}}}, {'$id': 'properties-directory/scalar/electron-affinity', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'electron affinity schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/energy', 'title': 'energy schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'type': 'string'}, 'units': {'anyOf': [{'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}, {'enum': ['eV/A^2']}]}}, 'required': ['name', 'units']}], 'properties': {'name': {'enum': ['electron_affinity']}}}, {'$id': 'properties-directory/scalar/zero-point-energy', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'zero point energy schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/energy', 'title': 'energy schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'type': 'string'}, 'units': {'anyOf': [{'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}, {'enum': ['eV/A^2']}]}}, 'required': ['name', 'units']}], 'properties': {'name': {'enum': ['zero_point_energy']}}}, {'$id': 'properties-directory/scalar/total-energy', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'total energy schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/energy', 'title': 'energy schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'type': 'string'}, 'units': {'anyOf': [{'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}, {'enum': ['eV/A^2']}]}}, 'required': ['name', 'units']}], 'properties': {'name': {'enum': ['total_energy']}}}, {'$id': 'properties-directory/scalar/total-force', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'total forces schema', 'type': 'object', 'allOf': [{'$id': 'core/primitive/scalar', 'title': 'scalar schema', 'type': 'object', 'properties': {'value': {'type': 'number'}}, 'required': ['value']}], 'properties': {'name': {'enum': ['total_force']}, 'units': {'enum': ['eV/bohr', 'eV/angstrom', 'rydberg/a.u.', 'newton', 'kg*m/s^2', 'eV/a.u.']}}}, {'$id': 'models-category/st', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'statistical model category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['st']}}}, {'$id': 'models-category/pb', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'physics-based model category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['pb']}}}, {'$id': 'models-category/enum-options', 'physicsBased': {'enum': ['pb']}, 'statistical': {'enum': ['st']}}, {'$id': 'models-category/pb/qm', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Quantum mechanical category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb', 'title': 'physics-based model category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable 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'models-category/st/det/ml', 'title': 'machine learning model category schema', 'allOf': [{'$id': 'models-category/st/det', 'title': 'deterministic model category schema', 'allOf': [{'$id': 'models-category/st', 'title': 'statistical model category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['st']}}}], 'properties': {'tier2': {'enum': ['det']}}}], 'properties': {'tier3': {'enum': ['ml']}}}], 'properties': {'type': {'enum': ['re']}}}, {'$id': 'software/template', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'template schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/input/-inputItem', 'title': 'execution unit input item schema for physics-based simulation engines', 'type': 'object', 'properties': {'name': {'description': 'Input file name. e.g. pw_scf.in', 'type': 'string'}, 'content': {'description': "Content of the input file. e.g. &CONTROL calculation='scf' ...", 'type': 'string'}}, 'required': ['name', 'content']}, {'$id': 'in-memory-entity/named', 'title': 'Named in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}]}], 'properties': {'applicationName': {'type': 'string'}, 'applicationVersion': {'type': 'string'}, 'executableName': {'type': 'string'}, 'contextProviders': {'type': 'array', 'items': {'description': 'render context provider names', '$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}}}, 'required': ['content']}, {'$id': 'software/executable', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, {'$id': 'software/application', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, {'$id': 'software/flavor', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, {'$id': 'methods-category/physical/qm', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Quantum-Mechanical method category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['qm']}}}, {'$id': 'methods-category/physical/enum-options', 'quantumMechanical': {'enum': ['qm']}}, {'$id': 'methods-category/physical/qm/wf', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Methods related to wave functions schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm', 'title': 'Quantum-Mechanical method category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['qm']}}}], 'properties': {'tier2': {'enum': ['wf']}}}, {'$id': 'methods-category/physical/qm/enum-options', 'wavefunction': {'enum': ['wf']}}, {'$id': 'methods-category/physical/qm/wf/smearing', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Smearing methods category schema', 'description': 'Approximating Heaviside step function with smooth function', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm/wf', 'title': 'Methods related to wave functions schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/physical/qm', 'title': 'Quantum-Mechanical method category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 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'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 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'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 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'properties': {'tier1': {'enum': ['qm']}}}], 'properties': {'tier2': {'enum': ['wf']}}}], 'properties': {'type': {'enum': ['ao']}, 'subtype': {'enum': ['pople', 'dunning', 'other']}}}], 'properties': {'subtype': {'enum': ['pople']}}}, {'$id': 'methods-category/mathematical/regression', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'linear methods category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive 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'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['linalg']}}}, {'$id': 'methods-category/mathematical/fapprx', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Unstructured meshing category fapprx schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['fapprx']}}}, {'$id': 'methods-category/mathematical/opt', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Mathematical opt schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 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'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['opt']}}}, {'$id': 'methods-category/mathematical/enum-options', 'differentiation': {'enum': ['diff']}, 'discretization': {'enum': ['discr']}, 'functionApproximation': {'enum': ['fapprx']}, 'integration': {'enum': ['intgr']}, 'linearAlgebra': {'enum': ['linalg']}, 'optimization': {'enum': ['opt']}, 'regressionTypes': {'enum': ['linear', 'kernel_ridge']}, 'regressionSubtypes': {'enum': ['least_squares', 'ridge']}}, {'$id': 'methods-category/mathematical/intgr', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Integration category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['intgr']}}}, {'$id': 'methods-category/mathematical/discr', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Discretization category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as 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human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['fapprx']}}}], 'properties': {'tier2': {'enum': ['ipol']}}}, {'$id': 'methods-category/mathematical/fapprx/enum-options', 'basisExpansion': {'enum': ['basisExp']}, 'interpolation': {'enum': ['ipol']}}, {'$id': 'methods-category/mathematical/fapprx/ipol/enum-options', 'linear': {'enum': ['lin']}, 'polynomial': {'enum': ['poly']}, 'spline': {'enum': ['spline']}}, {'$id': 'methods-category/mathematical/fapprx/ipol/lin', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Linear interpolation category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/fapprx/ipol', 'title': 'Interpolation category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/fapprx', 'title': 'Unstructured meshing category fapprx schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['fapprx']}}}], 'properties': {'tier2': {'enum': ['ipol']}}}], 'properties': {'tier3': {'enum': ['lin']}}}, {'$id': 'methods-category/mathematical/fapprx/ipol/spline', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Spline interpolation category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/fapprx/ipol', 'title': 'Interpolation category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/fapprx', 'title': 'Unstructured meshing category fapprx schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['fapprx']}}}], 'properties': {'tier2': {'enum': ['ipol']}}}], 'properties': {'tier3': {'enum': ['spline']}}}, {'$id': 'methods-category/mathematical/fapprx/ipol/poly', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Polynomial interpolation category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/fapprx/ipol', 'title': 'Interpolation category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/fapprx', 'title': 'Unstructured meshing category fapprx schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['fapprx']}}}], 'properties': {'tier2': {'enum': ['ipol']}}}], 'properties': {'tier3': {'enum': ['poly']}}}, {'$id': 'methods-category/mathematical/discr/mesh', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Meshing method category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/discr', 'title': 'Discretization category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['discr']}}}], 'properties': {'tier2': {'enum': ['mesh']}}}, {'$id': 'methods-category/mathematical/discr/enum-options', 'meshing': {'enum': ['mesh']}}, {'$id': 'methods-category/mathematical/discr/mesh/struct', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Structured meshing category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/discr/mesh', 'title': 'Meshing method category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/discr', 'title': 'Discretization category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['discr']}}}], 'properties': {'tier2': {'enum': ['mesh']}}}], 'properties': {'tier3': {'enum': ['struct']}}}, {'$id': 'methods-category/mathematical/discr/mesh/nstruct', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Unstructured meshing category nstruct schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/discr/mesh', 'title': 'Meshing method category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/discr', 'title': 'Discretization category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['discr']}}}], 'properties': {'tier2': {'enum': ['mesh']}}}], 'properties': {'tier3': {'enum': ['nstruct']}}}, {'$id': 'methods-category/mathematical/discr/mesh/enum-options', 'hybridMesh': {'enum': ['hybrid']}, 'unstructuredMesh': {'enum': ['nstruct']}, 'structuredMesh': {'enum': ['struct']}}, {'$id': 'methods-category/mathematical/discr/mesh/hybrid', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Hybrid meshing category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/discr/mesh', 'title': 'Meshing method category schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/discr', 'title': 'Discretization category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 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[{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['intgr']}}}], 'properties': {'tier2': {'enum': ['analytic']}}}, {'$id': 'methods-category/mathematical/intgr/numquad', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Methods for the numerical quadrature schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/intgr', 'title': 'Integration category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 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'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', 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'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['intgr']}}}], 'properties': {'tier2': {'enum': ['transf']}}}, {'$id': 'methods-category/mathematical/intgr/transf/fourier', '$schema': 'http://json-schema.org/draft-07/schema#', 'description': 'Fourier transform methods', 'title': 'Fourier transform methods schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/intgr/transf', 'description': 'Integral transform methods', 'title': 'Integral transform methods schema', 'type': 'object', 'allOf': [{'$id': 'methods-category/mathematical/intgr', 'title': 'Integration category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as 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Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}, {'$id': 'in-memory-entity/named-defaultable-has-metadata', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Named defaultable has metadata in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'system/metadata', 'title': 'metadata schema', 'type': 'object', 'properties': {'metadata': {'type': 'object'}}}]}, {'$id': 'in-memory-entity/named-defaultable-runtime-items', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'in-memory-entity/named', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Named in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}]}, {'$id': 'in-memory-entity/defaultable', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}, {'$id': 'in-memory-entity/base', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/path', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}, {'$id': 'system/entity-reference', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}, {'$id': 'system/creator', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Creator entity reference schema', 'type': 'object', 'allOf': [{'$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}], 'properties': {'cls': {'description': 'Creator class', 'type': 'string', 'enum': ['User']}}}, {'$id': 'system/iframe-message', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'iframe message schema', 'description': 'communication message between iframe and the parent window.', 'type': 'object', 'properties': {'type': {'description': 'The type of the message to distinguish the direction of the message.', 'type': 'string', 'enum': ['from-iframe-to-host', 'from-host-to-iframe'], 'tsEnumNames': ['fromIframeToHost', 'fromHostToIframe']}, 'action': {'description': 'The action to be performed upon receiving the message.', 'type': 'string', 'enum': ['set-data', 'get-data', 'info'], 'tsEnumNames': ['setData', 'getData', 'info']}, 'payload': {'description': 'The content of the message with actual data.', 'type': 'object'}}, 'required': ['type', 'action', 'payload']}, {'$id': 'system/use-values', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'use values schema', 'type': 'object', 'properties': {'useValues': {'type': 'boolean'}}}, {'$id': 'system/set', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Entity set schema', 'type': 'object', 'properties': {'isEntitySet': {'type': 'boolean'}, 'entitySetType': {'type': 'string'}, 'entityCls': {'type': 'string'}}}, {'$id': 'system/schema-version', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}, {'$id': 'system/in-set', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'System in-set schema', 'type': 'object', 'properties': {'inSet': {'type': 'array', 'items': {'allOf': [{'$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}, {'type': 'object', 'properties': {'type': {'type': 'string'}, 'index': {'type': 'number'}}}]}}}}, {'$id': 'system/database-source', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'database source schema', 'description': 'information about a database source', 'type': 'object', 'properties': {'id': {'description': 'ID string for the materials uploaded from a third party source inside the third party source. For materialsproject.org an example ID is mp-32', 'oneOf': [{'type': 'string'}, {'type': 'number'}]}, 'source': {'description': 'Third party source name, e.g. materials project, 2dmatpedia, ICSD, etc.', 'type': 'string'}, 'origin': {'description': 'Deprecated. To be removed. A flag that is true when material is initially imported from a third party * (as opposed to being independently designed from scratch).', 'type': 'boolean'}, 'data': {'description': 'Original response from external source.', 'type': 'object'}, 'doi': {'description': 'Digital Object Identifier, e.g. 10.1088/0953-8984/25/10/105506', 'type': 'string'}, 'url': {'description': 'The URL of the original record, e.g. https://next-gen.materialsproject.org/materials/mp-48; ToDo: update to use URI type per https://json-schema.org/understanding-json-schema/reference/string#resource-identifiers', 'type': 'string'}}, 'required': ['id', 'source', 'origin']}, {'$id': 'system/name', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/owner', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Entity owner reference schema', 'type': 'object', 'allOf': [{'$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}], 'properties': {'cls': {'description': 'Entity owner class', 'type': 'string', 'enum': ['Account']}}}, {'$id': 'system/scope', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'scope schema', 'type': 'object', 'properties': {'scope': {'type': 'string'}}}, {'$id': 'system/path-entity', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/metadata', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'metadata schema', 'type': 'object', 'properties': {'metadata': {'type': 'object'}}}, {'$id': 'system/history', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'history schema', 'type': 'object', 'properties': {'history': {'type': 'array', 'items': {'type': 'object', 'properties': {'id': {'type': 'string'}, 'revision': {'type': 'number'}}, 'required': ['id', 'revision']}}}}, {'$id': 'system/-project', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Project entity reference schema', 'type': 'object', 'allOf': [{'$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}], 'properties': {'cls': {'description': 'Project class', 'type': 'string', 'enum': ['Project']}}}, {'$id': 'system/description', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'extended base entity schema', 'type': 'object', 'properties': {'description': {'description': 'entity description', 'type': 'string'}, 'descriptionObject': {'type': 'object'}}}, {'$id': 'system/is-multi-material', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'is multi schema', 'type': 'object', 'properties': {'isMultiMaterial': {'type': 'boolean'}}}, {'$id': 'system/defaultable', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'system/timestampable', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'timestampable entity schema', 'type': 'object', 'properties': {'createdAt': {'description': 'entity creation time', 'type': 'string', 'format': 'date-time'}, 'updatedAt': {'description': 'entity last modification time', 'type': 'string', 'format': 'date-time'}, 'createdBy': {'type': 'string'}, 'updatedBy': {'type': 'string'}}}, {'$id': 'system/-parent-job', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Parent job entity reference schema', 'type': 'object', 'allOf': [{'$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}], 'properties': {'cls': {'description': 'Job class', 'type': 'string', 'enum': ['Job']}}}, {'$id': 'system/sharing', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'extended sharing schema', 'type': 'object', 'properties': {'sharedCount': {'type': 'number'}}}, {'$id': 'system/bankable', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'bankable schema', 'type': 'object', 'properties': {'exabyteId': {'description': 'Identity of the corresponding bank entity', 'type': 'string'}, 'hash': {'description': 'Hash string which is calculated based on the meaningful fields of the entity. Used to identify equal entities.', 'type': 'string'}}}, {'$id': 'system/-material', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Material entity reference schema', 'type': 'object', 'allOf': [{'$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}], 'properties': {'cls': {'description': 'Material class', 'type': 'string', 'enum': ['Material']}}}, {'$id': 'system/job-extended', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'extended job schema', 'type': 'object', 'properties': {'mode': {'type': 'string'}, 'isExternal': {'type': 'boolean'}, '_materials': {'type': 'array', 'items': {'allOf': [{'$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}]}}, '_materialsSet': {'allOf': [{'$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}]}, 'purged': {'type': 'boolean'}, 'purgedAt': {'type': 'number'}, 'dataset': {'type': 'object'}}}, {'$id': 'system/creator-account', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'creator account schema', 'type': 'object', 'properties': {'creatorAccount': {'$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}}}, {'$id': 'system/tags', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/is-outdated', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'is outdated schema', 'type': 'object', 'properties': {'isOutdated': {'type': 'boolean'}}}, {'$id': 'system/soft-removable', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'soft removable entity schema', 'type': 'object', 'properties': {'removedAt': {'description': 'Timestamp of the moment when entity was removed', 'type': 'string'}, 'removed': {'description': 'Identifies that entity was removed', 'type': 'boolean'}}}, {'$id': 'system/status', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}, {'$id': 'system/consistency-check', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}, {'$id': 'system/file-source', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'file source schema', 'description': 'file source with the information inside', 'type': 'object', 'properties': {'extension': {'description': 'file extension', 'type': 'string'}, 'filename': {'description': 'file name without extension', 'type': 'string'}, 'text': {'description': 'file content as raw text', 'type': 'string'}, 'hash': {'description': 'MD5 hash based on file content', 'type': 'string'}}, 'required': ['filename', 'text', 'hash']}, {'$id': 'system/message', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'message schema', 'description': 'communication message between Rupy and web application.', 'type': 'object', 'properties': {'header': {'type': 'object', 'properties': {'entity': {'type': 'object', 'properties': {'_id': {'description': 'job identifier', 'type': 'string'}, 'name': {'description': 'entity name.', 'type': 'string', 'enum': ['job', 'unit']}, 'flowchartId': {'description': 'unit identifier within the workflow', 'type': 'string'}, 'probe': {'description': 'source of the message.', 'type': 'string', 'enum': ['monitor', 'postprocessor']}}, 'required': ['_id', 'name']}, 'version': {'description': 'Rupy-Webapp communication schema version.', 'type': 'string'}, 'timestamp': {'description': 'Timestamp of the message.', 'type': 'number'}}, 'required': ['entity', 'version', 'timestamp']}, 'payload': {'description': 'Actual payload of the message.', 'type': 'object'}}, 'required': ['header', 'payload']}, {'$id': 'models-directory/gga', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'model generalized gradient approximation', 'type': 'object', 'allOf': [{'$id': 'model/model-without-method', 'title': 'model without method schema (base)', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'type': 'object', 'description': 'Model parameters defined in-place or via model mixins'}, 'reference': {'$id': 'core/reference/literature', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}}, 'required': ['categories', 'parameters']}], 'properties': {'categories': {'$id': 'models-category/pb/qm/dft/ksdft/gga', 'title': 'DFT GGA functional category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm/dft/ksdft', 'title': 'Kohn-Sham DFT category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm/dft', 'title': 'Density functional theory category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm', 'title': 'Quantum mechanical category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb', 'title': 'physics-based model category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['pb']}}}], 'properties': {'tier2': {'enum': ['qm']}}}], 'properties': {'tier3': {'enum': ['dft']}}}], 'properties': {'type': {'enum': ['ksdft']}}}], 'properties': {'subtype': {'enum': ['gga']}}}, 'parameters': {'allOf': [{'$id': 'model/mixins/dft/gga-functional', 'title': 'GGA functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['pbe', 'pbesol']}}, 'additionalProperties': True}, {'anyOf': [{'$id': 'model/mixins/spin-orbit-coupling', 'title': 'Spin-orbit coupling mixin', 'type': 'object', 'properties': {'spinOrbitCoupling': {'type': 'boolean'}}, 'additionalProperties': True}, {'$id': 'model/mixins/dispersion-correction', 'title': 'Dispersion correction mixin', 'type': 'object', 'properties': {'dispersionCorrection': {'type': 'string', 'enum': ['dft-d2', 'dft-d3', 'xdm', 'ts']}}}, {'$id': 'model/mixins/spin-polarization', 'title': 'Spin-polarization mixin', 'type': 'object', 'properties': {'spinPolarization': {'type': 'string', 'enum': ['collinear', 'non-collinear']}}, 'additionalProperties': True}, {'$id': 'model/mixins/hubbard', 'title': 'Hubbard model mixin', 'type': 'object', 'properties': {'hubbardType': {'type': 'string', 'enum': ['u']}}}]}]}}, 'required': ['categories', 'parameters']}, {'$id': 'models-directory/mgga', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'model meta generalized gradient approximation', 'type': 'object', 'allOf': [{'$id': 'model/model-without-method', 'title': 'model without method schema (base)', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'type': 'object', 'description': 'Model parameters defined in-place or via model mixins'}, 'reference': {'$id': 'core/reference/literature', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}}, 'required': ['categories', 'parameters']}], 'properties': {'categories': {'$id': 'models-category/pb/qm/dft/ksdft/mgga', 'title': 'DFT meta-GGA functional category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm/dft/ksdft', 'title': 'Kohn-Sham DFT category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm/dft', 'title': 'Density functional theory category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm', 'title': 'Quantum mechanical category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb', 'title': 'physics-based model category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['pb']}}}], 'properties': {'tier2': {'enum': ['qm']}}}], 'properties': {'tier3': {'enum': ['dft']}}}], 'properties': {'type': {'enum': ['ksdft']}}}], 'properties': {'subtype': {'enum': ['mgga']}}}, 'parameters': {'allOf': [{'$id': 'model/mixins/dft/mgga-functional', 'title': 'Meta-GGA functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['scan']}}, 'additionalProperties': True}, {'anyOf': [{'$id': 'model/mixins/spin-orbit-coupling', 'title': 'Spin-orbit coupling mixin', 'type': 'object', 'properties': {'spinOrbitCoupling': {'type': 'boolean'}}, 'additionalProperties': True}, {'$id': 'model/mixins/dispersion-correction', 'title': 'Dispersion correction mixin', 'type': 'object', 'properties': {'dispersionCorrection': {'type': 'string', 'enum': ['dft-d2', 'dft-d3', 'xdm', 'ts']}}}, {'$id': 'model/mixins/spin-polarization', 'title': 'Spin-polarization mixin', 'type': 'object', 'properties': {'spinPolarization': {'type': 'string', 'enum': ['collinear', 'non-collinear']}}, 'additionalProperties': True}, {'$id': 'model/mixins/hubbard', 'title': 'Hubbard model mixin', 'type': 'object', 'properties': {'hubbardType': {'type': 'string', 'enum': ['u']}}}]}]}}, 'required': ['categories', 'parameters']}, {'$id': 'models-directory/gw', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'model gw approximation', 'type': 'object', 'allOf': [{'$id': 'model/model-without-method', 'title': 'model without method schema (base)', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'type': 'object', 'description': 'Model parameters defined in-place or via model mixins'}, 'reference': {'$id': 'core/reference/literature', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}}, 'required': ['categories', 'parameters']}], 'properties': {'categories': {'$id': 'models-category/pb/qm/abin/gw', 'title': 'GW category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm/abin', 'title': 'Ab initio category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm', 'title': 'Quantum mechanical category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb', 'title': 'physics-based model category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['pb']}}}], 'properties': {'tier2': {'enum': ['qm']}}}], 'properties': {'tier3': {'enum': ['abin']}}}], 'properties': {'type': {'enum': ['gw']}, 'subtype': {'enum': ['g0w0', 'evgw0', 'evgw']}}}, 'parameters': {'allOf': [{'type': 'object', 'properties': {'require': {'description': 'TODO: Use regex once schema draft version has been updated', '$id': 'core/reusable/category-path', 'title': 'category path schema', 'type': 'string'}}}, {'oneOf': [{'$id': 'model/mixins/dft/lda-functional', 'title': 'LDA functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['pz']}}, 'additionalProperties': True}, {'$id': 'model/mixins/dft/gga-functional', 'title': 'GGA functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['pbe', 'pbesol']}}, 'additionalProperties': True}, {'$id': 'model/mixins/dft/mgga-functional', 'title': 'Meta-GGA functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['scan']}}, 'additionalProperties': True}]}, {'anyOf': [{'$id': 'model/mixins/spin-polarization', 'title': 'Spin-polarization mixin', 'type': 'object', 'properties': {'spinPolarization': {'type': 'string', 'enum': ['collinear', 'non-collinear']}}, 'additionalProperties': True}, {'$id': 'model/mixins/spin-orbit-coupling', 'title': 'Spin-orbit coupling mixin', 'type': 'object', 'properties': {'spinOrbitCoupling': {'type': 'boolean'}}, 'additionalProperties': True}]}]}}, 'required': ['categories', 'parameters']}, {'$id': 'models-directory/lda', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'model local density approximation', 'type': 'object', 'allOf': [{'$id': 'model/model-without-method', 'title': 'model without method schema (base)', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'type': 'object', 'description': 'Model parameters defined in-place or via model mixins'}, 'reference': {'$id': 'core/reference/literature', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}}, 'required': ['categories', 'parameters']}], 'properties': {'categories': {'$id': 'models-category/pb/qm/dft/ksdft/lda', 'title': 'DFT LDA functional category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm/dft/ksdft', 'title': 'Kohn-Sham DFT category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm/dft', 'title': 'Density functional theory category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm', 'title': 'Quantum mechanical category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb', 'title': 'physics-based model category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['pb']}}}], 'properties': {'tier2': {'enum': ['qm']}}}], 'properties': {'tier3': {'enum': ['dft']}}}], 'properties': {'type': {'enum': ['ksdft']}}}], 'properties': {'subtype': {'enum': ['lda']}}}, 'parameters': {'allOf': [{'$id': 'model/mixins/dft/lda-functional', 'title': 'LDA functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['pz']}}, 'additionalProperties': True}, {'anyOf': [{'$id': 'model/mixins/spin-orbit-coupling', 'title': 'Spin-orbit coupling mixin', 'type': 'object', 'properties': {'spinOrbitCoupling': {'type': 'boolean'}}, 'additionalProperties': True}, {'$id': 'model/mixins/dispersion-correction', 'title': 'Dispersion correction mixin', 'type': 'object', 'properties': {'dispersionCorrection': {'type': 'string', 'enum': ['dft-d2', 'dft-d3', 'xdm', 'ts']}}}, {'$id': 'model/mixins/spin-polarization', 'title': 'Spin-polarization mixin', 'type': 'object', 'properties': {'spinPolarization': {'type': 'string', 'enum': ['collinear', 'non-collinear']}}, 'additionalProperties': True}, {'$id': 'model/mixins/hubbard', 'title': 'Hubbard model mixin', 'type': 'object', 'properties': {'hubbardType': {'type': 'string', 'enum': ['u']}}}]}]}}, 'required': ['categories', 'parameters']}, {'$id': 'models-directory/double-hybrid', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'model double hybrid functional', 'type': 'object', 'allOf': [{'$id': 'model/model-without-method', 'title': 'model without method schema (base)', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'type': 'object', 'description': 'Model parameters defined in-place or via model mixins'}, 'reference': {'$id': 'core/reference/literature', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}}, 'required': ['categories', 'parameters']}], 'properties': {'categories': {'$id': 'models-category/pb/qm/dft/ksdft/double-hybrid', 'title': 'DFT double hybrid functional category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm/dft/ksdft', 'title': 'Kohn-Sham DFT category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm/dft', 'title': 'Density functional theory category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm', 'title': 'Quantum mechanical category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb', 'title': 'physics-based model category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['pb']}}}], 'properties': {'tier2': {'enum': ['qm']}}}], 'properties': {'tier3': {'enum': ['dft']}}}], 'properties': {'type': {'enum': ['ksdft']}}}], 'properties': {'subtype': {'enum': ['double-hybrid']}}}, 'parameters': {'allOf': [{'$id': 'model/mixins/dft/double-hybrid-functional', 'title': 'Double hybrid functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['b2plyp']}}}, {'anyOf': [{'$id': 'model/mixins/spin-orbit-coupling', 'title': 'Spin-orbit coupling mixin', 'type': 'object', 'properties': {'spinOrbitCoupling': {'type': 'boolean'}}, 'additionalProperties': True}, {'$id': 'model/mixins/dispersion-correction', 'title': 'Dispersion correction mixin', 'type': 'object', 'properties': {'dispersionCorrection': {'type': 'string', 'enum': ['dft-d2', 'dft-d3', 'xdm', 'ts']}}}, {'$id': 'model/mixins/spin-polarization', 'title': 'Spin-polarization mixin', 'type': 'object', 'properties': {'spinPolarization': {'type': 'string', 'enum': ['collinear', 'non-collinear']}}, 'additionalProperties': True}]}]}}, 'required': ['categories', 'parameters']}, {'$id': 'models-directory/re', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'model regression', 'description': 'machine learning model type/subtype schema', 'type': 'object', 'allOf': [{'$id': 'model/model-without-method', 'title': 'model without method schema (base)', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'type': 'object', 'description': 'Model parameters defined in-place or via model mixins'}, 'reference': {'$id': 'core/reference/literature', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}}, 'required': ['categories', 'parameters']}], 'properties': {'categories': {'$id': 'models-category/st/det/ml/re', 'title': 'regression model category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/st/det/ml', 'title': 'machine learning model category schema', 'allOf': [{'$id': 'models-category/st/det', 'title': 'deterministic model category schema', 'allOf': [{'$id': 'models-category/st', 'title': 'statistical model category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['st']}}}], 'properties': {'tier2': {'enum': ['det']}}}], 'properties': {'tier3': {'enum': ['ml']}}}], 'properties': {'type': {'enum': ['re']}}}, 'parameters': {'type': 'object'}}, 'required': ['categories', 'parameters']}, {'$id': 'models-directory/hybrid', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'model hybrid functional', 'type': 'object', 'allOf': [{'$id': 'model/model-without-method', 'title': 'model without method schema (base)', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'type': 'object', 'description': 'Model parameters defined in-place or via model mixins'}, 'reference': {'$id': 'core/reference/literature', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}}, 'required': ['categories', 'parameters']}], 'properties': {'categories': {'$id': 'models-category/pb/qm/dft/ksdft/hybrid', 'title': 'DFT hybrid functional category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm/dft/ksdft', 'title': 'Kohn-Sham DFT category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm/dft', 'title': 'Density functional theory category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb/qm', 'title': 'Quantum mechanical category schema', 'type': 'object', 'allOf': [{'$id': 'models-category/pb', 'title': 'physics-based model category schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'description': 'Used to categorize entities such as models and methods', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}], 'properties': {'tier1': {'enum': ['pb']}}}], 'properties': {'tier2': {'enum': ['qm']}}}], 'properties': {'tier3': {'enum': ['dft']}}}], 'properties': {'type': {'enum': ['ksdft']}}}], 'properties': {'subtype': {'enum': ['hybrid']}}}, 'parameters': {'allOf': [{'$id': 'model/mixins/dft/hybrid-functional', 'title': 'Hybrid functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['hse06', 'b3lyp']}}}, {'anyOf': [{'$id': 'model/mixins/spin-orbit-coupling', 'title': 'Spin-orbit coupling mixin', 'type': 'object', 'properties': {'spinOrbitCoupling': {'type': 'boolean'}}, 'additionalProperties': True}, {'$id': 'model/mixins/dispersion-correction', 'title': 'Dispersion correction mixin', 'type': 'object', 'properties': {'dispersionCorrection': {'type': 'string', 'enum': ['dft-d2', 'dft-d3', 'xdm', 'ts']}}}, {'$id': 'model/mixins/spin-polarization', 'title': 'Spin-polarization mixin', 'type': 'object', 'properties': {'spinPolarization': {'type': 'string', 'enum': ['collinear', 'non-collinear']}}, 'additionalProperties': True}, {'$id': 'model/mixins/hubbard', 'title': 'Hubbard model mixin', 'type': 'object', 'properties': {'hubbardType': {'type': 'string', 'enum': ['u']}}}]}]}}, 'required': ['categories', 'parameters']}, {'$id': 'models-directory/legacy/ml', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'legacy model regression', 'type': 'object', 'allOf': [{'$id': 'model', 'title': 'base model', 'type': 'object', 'properties': {'type': {'description': 'general type of the model, eg. `dft`', 'type': 'string'}, 'subtype': {'description': 'general subtype of the model, eg. `lda`', 'type': 'string'}, 'method': {'$id': 'method', 'title': 'base method', 'type': 'object', 'properties': {'type': {'description': 'general type of this method, eg. `pseudopotential`', 'type': 'string'}, 'subtype': {'description': 'general subtype of this method, eg. `ultra-soft`', 'type': 'string'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}, 'data': {'description': 'additional data specific to method, eg. array of pseudopotentials', 'type': 'object'}}, 'required': ['type', 'subtype']}}, 'additionalProperties': True, 'required': ['type', 'subtype', 'method']}], 'properties': {'type': {'enum': ['ml']}, 'subtype': {'enum': ['re']}}}, {'$id': 'models-directory/legacy/unknown', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'legacy model unknown', 'type': 'object', 'allOf': [{'$id': 'model', 'title': 'base model', 'type': 'object', 'properties': {'type': {'description': 'general type of the model, eg. `dft`', 'type': 'string'}, 'subtype': {'description': 'general subtype of the model, eg. `lda`', 'type': 'string'}, 'method': {'$id': 'method', 'title': 'base method', 'type': 'object', 'properties': {'type': {'description': 'general type of this method, eg. `pseudopotential`', 'type': 'string'}, 'subtype': {'description': 'general subtype of this method, eg. `ultra-soft`', 'type': 'string'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}, 'data': {'description': 'additional data specific to method, eg. array of pseudopotentials', 'type': 'object'}}, 'required': ['type', 'subtype']}}, 'additionalProperties': True, 'required': ['type', 'subtype', 'method']}], 'properties': {'type': {'enum': ['unknown']}, 'subtype': {'enum': ['unknown']}}}, {'$id': 'models-directory/legacy/dft', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'legacy model density functional theory', 'type': 'object', 'allOf': [{'$id': 'model', 'title': 'base model', 'type': 'object', 'properties': {'type': {'description': 'general type of the model, eg. `dft`', 'type': 'string'}, 'subtype': {'description': 'general subtype of the model, eg. `lda`', 'type': 'string'}, 'method': {'$id': 'method', 'title': 'base method', 'type': 'object', 'properties': {'type': {'description': 'general type of this method, eg. `pseudopotential`', 'type': 'string'}, 'subtype': {'description': 'general subtype of this method, eg. `ultra-soft`', 'type': 'string'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}, 'data': {'description': 'additional data specific to method, eg. array of pseudopotentials', 'type': 'object'}}, 'required': ['type', 'subtype']}}, 'additionalProperties': True, 'required': ['type', 'subtype', 'method']}, {'oneOf': [{'properties': {'subtype': {'enum': ['lda']}, 'functional': {'enum': ['pz', 'pw', 'vwn', 'other']}}}, {'properties': {'subtype': {'enum': ['gga']}, 'functional': {'enum': ['pbe', 'pbesol', 'pw91', 'other']}}}, {'properties': {'subtype': {'enum': ['hybrid']}, 'functional': {'enum': ['b3lyp', 'hse06']}}}]}], 'properties': {'type': {'enum': ['dft']}}, 'definitions': {'lda': {'properties': {'subtype': {'enum': ['lda']}, 'functional': {'enum': ['pz', 'pw', 'vwn', 'other']}}}, 'gga': {'properties': {'subtype': {'enum': ['gga']}, 'functional': {'enum': ['pbe', 'pbesol', 'pw91', 'other']}}}, 'hybrid': {'properties': {'subtype': {'enum': ['hybrid']}, 'functional': {'enum': ['b3lyp', 'hse06']}}}}}, {'$id': 'workflow/subworkflow', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Subworkflow', 'type': 'object', 'allOf': [{'$id': 'workflow/base-flow', 'title': 'BaseFlow', 'type': 'object', 'properties': {'_id': {'description': 'subworkflow identity', 'type': 'string'}, 'name': {'description': 'Human-readable name of the subworkflow. e.g. Total-energy', 'type': 'string'}, 'properties': {'description': 'Array of characteristic properties calculated by this subworkflow', 'type': 'array', 'items': {'description': 'property names, eg. `band_gaps`, `band_structure`', 'oneOf': [{'type': 'string'}, {'type': 'object'}]}}, 'compute': {'description': 'compute parameters', 'oneOf': [{'$id': 'job/compute', 'title': 'compute arguments schema', 'description': 'Custom keywords prefixed with validate correspond to custom validation methods implemented downstream', 'type': 'object', 'properties': {'queue': {'description': 'Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.', 'type': 'string', 'enum': ['D', 'OR', 'OF', 'OFplus', 'SR', 'SF', 'SFplus', 'GPOF', 'GP2OF', 'GP4OF', 'GPSF', 'GP2SF', 'GP4SF', 'OR4', 'OR8', 'OR16', 'SR4', 'SR8', 'SR16', 'GOF', 'G4OF', 'G8OF', 'GSF', 'G4SF', 'G8SF']}, 'nodes': {'description': 'number of nodes used for the job inside the RMS.', 'type': 'integer'}, 'ppn': {'description': 'number of CPUs used for the job inside the RMS.', 'type': 'integer'}, 'timeLimit': {'description': "Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'", 'type': 'string'}, 'timeLimitType': {'description': 'Convention to use when reasoning about time limits', 'type': 'string', 'default': 'per single attempt', 'enum': ['per single attempt', 'compound']}, 'isRestartable': {'description': 'Job is allowed to restart on termination.', 'type': 'boolean', 'default': True}, 'notify': {'description': 'Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.', 'type': 'string'}, 'email': {'description': 'Email address to notify about job execution.', 'type': 'string'}, 'maxCPU': {'description': 'Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.', 'type': 'integer'}, 'arguments': {'description': 'Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere', 'allOf': [{'$id': 'software-directory/modeling/espresso/arguments', 'title': 'quantum espresso arguments schema', 'type': 'object', 'properties': {'nimage': {'description': 'Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'npools': {'description': 'Each image can be subpartitioned into `pools`, each taking care of a group of k-points.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'nband': {'description': 'Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'ntg': {'description': 'In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'ndiag': {'description': 'A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}}, 'additionalProperties': False}], 'default': {}}, 'cluster': {'description': 'Cluster where the job is executed. Optional on create. Required on job submission.', 'type': 'object', 'properties': {'fqdn': {'description': 'FQDN of the cluster. e.g. master-1-staging.exabyte.io', 'type': 'string'}, 'jid': {'description': "Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io", 'type': 'string'}}}, 'errors': {'description': 'Computation error. Optional. Appears only if something happens on jobs execution.', 'type': 'array', 'items': {'type': 'object', 'properties': {'domain': {'description': 'Domain of the error appearance (internal).', 'type': 'string', 'enum': ['rupy', 'alfred', 'celim', 'webapp']}, 'reason': {'description': 'Should be a short, unique, machine-readable error code string. e.g. FileNotFound', 'type': 'string'}, 'message': {'description': "Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'", 'type': 'string'}, 'traceback': {'description': 'Full machine-readable error traceback. e.g. FileNotFound', 'type': 'string'}}}}, 'excludeFilesPattern': {'description': 'A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix', 'type': 'string'}}, 'required': ['queue', 'nodes', 'ppn', 'timeLimit']}, {'type': 'null'}]}}, 'required': ['name', 'units']}], 'properties': {'units': {'description': 'Contains the Units of the subworkflow', 'type': 'array', 'items': {'$id': 'workflow/subworkflow/unit', 'title': 'workflow subworkflow unit schema', 'type': 'object', 'oneOf': [{'$id': 'workflow/unit/io', 'title': 'data IO unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['io']}, 'subtype': {'enum': ['input', 'output', 'dataFrame']}, 'source': {'enum': ['api', 'db', 'object_storage']}, 'input': {'type': 'array', 'items': {'anyOf': [{'$id': 'workflow/unit/io/api', 'title': 'data IO rest API input schema', 'type': 'object', 'properties': {'endpoint': {'description': 'rest API endpoint', 'type': 'string'}, 'endpoint_options': {'description': 'rest API endpoint options', 'type': 'object'}, 'name': {'description': 'the name of the variable in local scope to save the data under', 'type': 'string'}}, 'required': ['endpoint', 'endpoint_options'], 'additionalProperties': True}, {'$id': 'workflow/unit/io/db', 'title': 'data IO database input/output schema', 'type': 'object', 'oneOf': [{'properties': {'ids': {'description': 'IDs of item to retrieve from db', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['ids'], 'additionalProperties': True}, {'properties': {'collection': {'description': 'db collection name', 'type': 'string'}, 'draft': {'description': 'whether the result should be saved as draft', 'type': 'boolean', 'default': True}}, 'required': ['collection', 'draft'], 'additionalProperties': True}]}, {'$id': 'workflow/unit/io/object-storage', 'title': 'object_storage io schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/file-metadata', 'title': 'file_metadata', 'type': 'object', 'properties': {'pathname': {'description': 'Relative path to the directory that contains the file.', 'type': 'string'}, 'basename': {'description': 'Basename of the file', 'type': 'string', '$comment': 'isGenerative:true'}, 'filetype': {'description': 'What kind of file this is, e.g. image / text', 'type': 'string'}}}], 'properties': {'objectData': {'$id': 'core/reusable/object-storage-container-data', 'title': 'Object Storage Container Data', 'type': 'object', 'properties': {'CONTAINER': {'description': 'Object storage container for the file', 'type': 'string'}, 'NAME': {'description': 'Name of the file inside the object storage bucket', 'type': 'string'}, 'PROVIDER': {'description': 'Object storage provider', 'type': 'string'}, 'REGION': {'description': 'Region for the object container specified in Container', 'type': 'string'}, 'SIZE': {'description': 'Size of the file in bytes', 'type': 'integer'}, 'TIMESTAMP': {'description': 'Unix timestamp showing when the file was last modified', 'type': 'string'}}}, 'overwrite': {'description': 'if a file with the same filename already exists, whether to overwrite the old file', 'type': 'boolean', 'default': False}}, 'required': ['objectData'], 'additionalProperties': True}]}}}, 'required': ['subtype', 'source', 'input']}, {'$id': 'workflow/unit/reduce', 'title': 'reduce unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['reduce']}, 'mapFlowchartId': {'description': 'corresponding map unit flowchart ID', 'type': 'string'}, 'input': {'description': 'input information for reduce unit', 'type': 'array', 'items': {'type': 'object', 'properties': {'operation': {'description': 'reduce operation, e.g. aggregate', 'type': 'string'}, 'arguments': {'description': 'arguments which are passed to reduce operation function', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['operation', 'arguments']}}}, 'required': ['mapFlowchartId', 'input']}, {'$id': 'workflow/unit/condition', 'title': 'condition unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['condition']}, 'input': {'description': 'Input information for condition.', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemScope', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}}, 'statement': {'description': "Condition statement. e.g. 'abs(x-total_energy) < 1e-5'", 'type': 'string'}, 'then': {'description': 'Flowchart ID reference for `then` part of the condition.', 'type': 'string'}, 'else': {'description': 'Flowchart ID reference for `else` part of the condition.', 'type': 'string'}, 'maxOccurrences': {'description': 'Maximum occurrence of the condition, usable for loops.', 'type': 'integer'}, 'throwException': {'description': 'Throw exception on reaching to maximum occurence.', 'type': 'boolean'}}, 'required': ['input', 'statement', 'then', 'else', 'maxOccurrences']}, {'$id': 'workflow/unit/assertion', 'title': 'assertion unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['assertion']}, 'statement': {'type': 'string', 'description': 'The statement to be evaluated'}, 'errorMessage': {'type': 'string', 'description': 'The error message to be displayed if the assertion fails'}}, 'required': ['name', 'statement']}, {'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}, {'$id': 'workflow/unit/assignment', 'title': 'assignment unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'system/scope', 'title': 'scope schema', 'type': 'object', 'properties': {'scope': {'type': 'string'}}}], 'properties': {'type': {'enum': ['assignment']}, 'input': {'description': 'Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemScope', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}}, 'operand': {'description': "Name of the global variable. e.g. 'x'", 'type': 'string'}, 'value': {'description': "Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)", 'oneOf': [{'type': 'string'}, {'type': 'boolean'}, {'type': 'number'}]}}, 'required': ['name', 'operand', 'value']}, {'$id': 'workflow/unit/processing', 'title': 'processing unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['processing']}, 'operation': {'description': 'Contains information about the operation used.', 'type': 'string'}, 'operationType': {'description': 'Contains information about the specific type of the operation used.', 'type': 'string'}, 'inputData': {'description': 'unit input (type to be specified by the child units)'}}, 'required': ['operation', 'operationType', 'inputData']}], 'discriminator': {'propertyName': 'type'}, 'required': ['type']}}, 'model': {'description': 'Model used inside the subworkflow', '$id': 'model', 'title': 'base model', 'type': 'object', 'properties': {'type': {'description': 'general type of the model, eg. `dft`', 'type': 'string'}, 'subtype': {'description': 'general subtype of the model, eg. `lda`', 'type': 'string'}, 'method': {'$id': 'method', 'title': 'base method', 'type': 'object', 'properties': {'type': {'description': 'general type of this method, eg. `pseudopotential`', 'type': 'string'}, 'subtype': {'description': 'general subtype of this method, eg. `ultra-soft`', 'type': 'string'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}, 'data': {'description': 'additional data specific to method, eg. array of pseudopotentials', 'type': 'object'}}, 'required': ['type', 'subtype']}}, 'additionalProperties': True, 'required': ['type', 'subtype', 'method']}, 'application': {'description': 'information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'isDraft': {'description': 'Defines whether to store the results/properties extracted in this unit to properties collection', 'type': 'boolean', 'default': False}}, 'required': ['model', 'application']}, {'$id': 'workflow/scope', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'workflow scope schema', 'type': 'object', 'properties': {'global': {'type': 'object', 'additionalProperties': True}, 'local': {'type': 'object', 'additionalProperties': True}}, 'required': ['global', 'local']}, {'$id': 'workflow/base-flow', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'BaseFlow', 'type': 'object', 'properties': {'_id': {'description': 'subworkflow identity', 'type': 'string'}, 'name': {'description': 'Human-readable name of the subworkflow. e.g. Total-energy', 'type': 'string'}, 'properties': {'description': 'Array of characteristic properties calculated by this subworkflow', 'type': 'array', 'items': {'description': 'property names, eg. `band_gaps`, `band_structure`', 'oneOf': [{'type': 'string'}, {'type': 'object'}]}}, 'compute': {'description': 'compute parameters', 'oneOf': [{'$id': 'job/compute', 'title': 'compute arguments schema', 'description': 'Custom keywords prefixed with validate correspond to custom validation methods implemented downstream', 'type': 'object', 'properties': {'queue': {'description': 'Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.', 'type': 'string', 'enum': ['D', 'OR', 'OF', 'OFplus', 'SR', 'SF', 'SFplus', 'GPOF', 'GP2OF', 'GP4OF', 'GPSF', 'GP2SF', 'GP4SF', 'OR4', 'OR8', 'OR16', 'SR4', 'SR8', 'SR16', 'GOF', 'G4OF', 'G8OF', 'GSF', 'G4SF', 'G8SF']}, 'nodes': {'description': 'number of nodes used for the job inside the RMS.', 'type': 'integer'}, 'ppn': {'description': 'number of CPUs used for the job inside the RMS.', 'type': 'integer'}, 'timeLimit': {'description': "Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'", 'type': 'string'}, 'timeLimitType': {'description': 'Convention to use when reasoning about time limits', 'type': 'string', 'default': 'per single attempt', 'enum': ['per single attempt', 'compound']}, 'isRestartable': {'description': 'Job is allowed to restart on termination.', 'type': 'boolean', 'default': True}, 'notify': {'description': 'Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.', 'type': 'string'}, 'email': {'description': 'Email address to notify about job execution.', 'type': 'string'}, 'maxCPU': {'description': 'Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.', 'type': 'integer'}, 'arguments': {'description': 'Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere', 'allOf': [{'$id': 'software-directory/modeling/espresso/arguments', 'title': 'quantum espresso arguments schema', 'type': 'object', 'properties': {'nimage': {'description': 'Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'npools': {'description': 'Each image can be subpartitioned into `pools`, each taking care of a group of k-points.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'nband': {'description': 'Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'ntg': {'description': 'In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'ndiag': {'description': 'A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}}, 'additionalProperties': False}], 'default': {}}, 'cluster': {'description': 'Cluster where the job is executed. Optional on create. Required on job submission.', 'type': 'object', 'properties': {'fqdn': {'description': 'FQDN of the cluster. e.g. master-1-staging.exabyte.io', 'type': 'string'}, 'jid': {'description': "Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io", 'type': 'string'}}}, 'errors': {'description': 'Computation error. Optional. Appears only if something happens on jobs execution.', 'type': 'array', 'items': {'type': 'object', 'properties': {'domain': {'description': 'Domain of the error appearance (internal).', 'type': 'string', 'enum': ['rupy', 'alfred', 'celim', 'webapp']}, 'reason': {'description': 'Should be a short, unique, machine-readable error code string. e.g. FileNotFound', 'type': 'string'}, 'message': {'description': "Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'", 'type': 'string'}, 'traceback': {'description': 'Full machine-readable error traceback. e.g. FileNotFound', 'type': 'string'}}}}, 'excludeFilesPattern': {'description': 'A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix', 'type': 'string'}}, 'required': ['queue', 'nodes', 'ppn', 'timeLimit']}, {'type': 'null'}]}}, 'required': ['name', 'units']}, {'$id': 'workflow/base', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'base workflow schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-has-metadata', 'title': 'Named defaultable has metadata in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'system/metadata', 'title': 'metadata schema', 'type': 'object', 'properties': {'metadata': {'type': 'object'}}}]}], 'properties': {'properties': {'description': 'Array of characteristic properties calculated by this workflow (TODO: add enums)', 'type': 'array', 'items': {'description': 'property names, eg. `band_gaps`, `band_structure`', 'oneOf': [{'type': 'string'}, {'type': 'object'}]}}, 'isUsingDataset': {'description': 'Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.', 'type': 'boolean'}, 'workflows': {'description': 'Array of workflows with the same schema as the current one.', 'type': 'array', 'items': {'type': 'object'}}}}, {'$id': 'workflow/unit', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'workflow unit schema', 'type': 'object', 'oneOf': [{'$id': 'workflow/unit/io', 'title': 'data IO unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['io']}, 'subtype': {'enum': ['input', 'output', 'dataFrame']}, 'source': {'enum': ['api', 'db', 'object_storage']}, 'input': {'type': 'array', 'items': {'anyOf': [{'$id': 'workflow/unit/io/api', 'title': 'data IO rest API input schema', 'type': 'object', 'properties': {'endpoint': {'description': 'rest API endpoint', 'type': 'string'}, 'endpoint_options': {'description': 'rest API endpoint options', 'type': 'object'}, 'name': {'description': 'the name of the variable in local scope to save the data under', 'type': 'string'}}, 'required': ['endpoint', 'endpoint_options'], 'additionalProperties': True}, {'$id': 'workflow/unit/io/db', 'title': 'data IO database input/output schema', 'type': 'object', 'oneOf': [{'properties': {'ids': {'description': 'IDs of item to retrieve from db', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['ids'], 'additionalProperties': True}, {'properties': {'collection': {'description': 'db collection name', 'type': 'string'}, 'draft': {'description': 'whether the result should be saved as draft', 'type': 'boolean', 'default': True}}, 'required': ['collection', 'draft'], 'additionalProperties': True}]}, {'$id': 'workflow/unit/io/object-storage', 'title': 'object_storage io schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/file-metadata', 'title': 'file_metadata', 'type': 'object', 'properties': {'pathname': {'description': 'Relative path to the directory that contains the file.', 'type': 'string'}, 'basename': {'description': 'Basename of the file', 'type': 'string', '$comment': 'isGenerative:true'}, 'filetype': {'description': 'What kind of file this is, e.g. image / text', 'type': 'string'}}}], 'properties': {'objectData': {'$id': 'core/reusable/object-storage-container-data', 'title': 'Object Storage Container Data', 'type': 'object', 'properties': {'CONTAINER': {'description': 'Object storage container for the file', 'type': 'string'}, 'NAME': {'description': 'Name of the file inside the object storage bucket', 'type': 'string'}, 'PROVIDER': {'description': 'Object storage provider', 'type': 'string'}, 'REGION': {'description': 'Region for the object container specified in Container', 'type': 'string'}, 'SIZE': {'description': 'Size of the file in bytes', 'type': 'integer'}, 'TIMESTAMP': {'description': 'Unix timestamp showing when the file was last modified', 'type': 'string'}}}, 'overwrite': {'description': 'if a file with the same filename already exists, whether to overwrite the old file', 'type': 'boolean', 'default': False}}, 'required': ['objectData'], 'additionalProperties': True}]}}}, 'required': ['subtype', 'source', 'input']}, {'$id': 'workflow/unit/reduce', 'title': 'reduce unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['reduce']}, 'mapFlowchartId': {'description': 'corresponding map unit flowchart ID', 'type': 'string'}, 'input': {'description': 'input information for reduce unit', 'type': 'array', 'items': {'type': 'object', 'properties': {'operation': {'description': 'reduce operation, e.g. aggregate', 'type': 'string'}, 'arguments': {'description': 'arguments which are passed to reduce operation function', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['operation', 'arguments']}}}, 'required': ['mapFlowchartId', 'input']}, {'$id': 'workflow/unit/condition', 'title': 'condition unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['condition']}, 'input': {'description': 'Input information for condition.', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemScope', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}}, 'statement': {'description': "Condition statement. e.g. 'abs(x-total_energy) < 1e-5'", 'type': 'string'}, 'then': {'description': 'Flowchart ID reference for `then` part of the condition.', 'type': 'string'}, 'else': {'description': 'Flowchart ID reference for `else` part of the condition.', 'type': 'string'}, 'maxOccurrences': {'description': 'Maximum occurrence of the condition, usable for loops.', 'type': 'integer'}, 'throwException': {'description': 'Throw exception on reaching to maximum occurence.', 'type': 'boolean'}}, 'required': ['input', 'statement', 'then', 'else', 'maxOccurrences']}, {'$id': 'workflow/unit/assertion', 'title': 'assertion unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['assertion']}, 'statement': {'type': 'string', 'description': 'The statement to be evaluated'}, 'errorMessage': {'type': 'string', 'description': 'The error message to be displayed if the assertion fails'}}, 'required': ['name', 'statement']}, {'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}, {'$id': 'workflow/unit/assignment', 'title': 'assignment unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'system/scope', 'title': 'scope schema', 'type': 'object', 'properties': {'scope': {'type': 'string'}}}], 'properties': {'type': {'enum': ['assignment']}, 'input': {'description': 'Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemScope', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}}, 'operand': {'description': "Name of the global variable. e.g. 'x'", 'type': 'string'}, 'value': {'description': "Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)", 'oneOf': [{'type': 'string'}, {'type': 'boolean'}, {'type': 'number'}]}}, 'required': ['name', 'operand', 'value']}, {'$id': 'workflow/unit/processing', 'title': 'processing unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['processing']}, 'operation': {'description': 'Contains information about the operation used.', 'type': 'string'}, 'operationType': {'description': 'Contains information about the specific type of the operation used.', 'type': 'string'}, 'inputData': {'description': 'unit input (type to be specified by the child units)'}}, 'required': ['operation', 'operationType', 'inputData']}, {'$id': 'workflow/unit/map', 'title': 'map unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['map']}, 'workflowId': {'description': 'Id of workflow to run inside map', 'type': 'string'}, 'input': {'description': 'Input information for map.', 'type': 'object', 'properties': {'target': {'description': 'Name of the target variable to substitute using the values below. e.g. K_POINTS', 'type': 'string'}, 'scope': {'description': 'Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.', 'type': 'string'}, 'name': {'description': 'Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.', 'type': 'string'}, 'values': {'description': 'Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution', 'type': 'array', 'items': {'oneOf': [{'type': 'string'}, {'type': 'number'}, {'type': 'object'}]}}, 'useValues': {'type': 'boolean'}}, 'required': ['target']}}, 'required': ['input', 'workflowId']}, {'$id': 'workflow/unit/subworkflow', 'title': 'subworkflow unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['subworkflow']}}}], 'discriminator': {'propertyName': 'type'}, 'required': ['type']}, {'$id': 'workflow/unit/subworkflow', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'subworkflow unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['subworkflow']}}}, {'$id': 'workflow/unit/condition', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'condition unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['condition']}, 'input': {'description': 'Input information for condition.', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemScope', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}}, 'statement': {'description': "Condition statement. e.g. 'abs(x-total_energy) < 1e-5'", 'type': 'string'}, 'then': {'description': 'Flowchart ID reference for `then` part of the condition.', 'type': 'string'}, 'else': {'description': 'Flowchart ID reference for `else` part of the condition.', 'type': 'string'}, 'maxOccurrences': {'description': 'Maximum occurrence of the condition, usable for loops.', 'type': 'integer'}, 'throwException': {'description': 'Throw exception on reaching to maximum occurence.', 'type': 'boolean'}}, 'required': ['input', 'statement', 'then', 'else', 'maxOccurrences']}, {'$id': 'workflow/unit/assignment', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'assignment unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'system/scope', 'title': 'scope schema', 'type': 'object', 'properties': {'scope': {'type': 'string'}}}], 'properties': {'type': {'enum': ['assignment']}, 'input': {'description': 'Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemScope', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}}, 'operand': {'description': "Name of the global variable. e.g. 'x'", 'type': 'string'}, 'value': {'description': "Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)", 'oneOf': [{'type': 'string'}, {'type': 'boolean'}, {'type': 'number'}]}}, 'required': ['name', 'operand', 'value']}, {'$id': 'workflow/unit/processing', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'processing unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['processing']}, 'operation': {'description': 'Contains information about the operation used.', 'type': 'string'}, 'operationType': {'description': 'Contains information about the specific type of the operation used.', 'type': 'string'}, 'inputData': {'description': 'unit input (type to be specified by the child units)'}}, 'required': ['operation', 'operationType', 'inputData']}, {'$id': 'workflow/unit/reduce', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'reduce unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['reduce']}, 'mapFlowchartId': {'description': 'corresponding map unit flowchart ID', 'type': 'string'}, 'input': {'description': 'input information for reduce unit', 'type': 'array', 'items': {'type': 'object', 'properties': {'operation': {'description': 'reduce operation, e.g. aggregate', 'type': 'string'}, 'arguments': {'description': 'arguments which are passed to reduce operation function', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['operation', 'arguments']}}}, 'required': ['mapFlowchartId', 'input']}, {'$id': 'workflow/unit/assertion', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'assertion unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['assertion']}, 'statement': {'type': 'string', 'description': 'The statement to be evaluated'}, 'errorMessage': {'type': 'string', 'description': 'The error message to be displayed if the assertion fails'}}, 'required': ['name', 'statement']}, {'$id': 'workflow/unit/io', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'data IO unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['io']}, 'subtype': {'enum': ['input', 'output', 'dataFrame']}, 'source': {'enum': ['api', 'db', 'object_storage']}, 'input': {'type': 'array', 'items': {'anyOf': [{'$id': 'workflow/unit/io/api', 'title': 'data IO rest API input schema', 'type': 'object', 'properties': {'endpoint': {'description': 'rest API endpoint', 'type': 'string'}, 'endpoint_options': {'description': 'rest API endpoint options', 'type': 'object'}, 'name': {'description': 'the name of the variable in local scope to save the data under', 'type': 'string'}}, 'required': ['endpoint', 'endpoint_options'], 'additionalProperties': True}, {'$id': 'workflow/unit/io/db', 'title': 'data IO database input/output schema', 'type': 'object', 'oneOf': [{'properties': {'ids': {'description': 'IDs of item to retrieve from db', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['ids'], 'additionalProperties': True}, {'properties': {'collection': {'description': 'db collection name', 'type': 'string'}, 'draft': {'description': 'whether the result should be saved as draft', 'type': 'boolean', 'default': True}}, 'required': ['collection', 'draft'], 'additionalProperties': True}]}, {'$id': 'workflow/unit/io/object-storage', 'title': 'object_storage io schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/file-metadata', 'title': 'file_metadata', 'type': 'object', 'properties': {'pathname': {'description': 'Relative path to the directory that contains the file.', 'type': 'string'}, 'basename': {'description': 'Basename of the file', 'type': 'string', '$comment': 'isGenerative:true'}, 'filetype': {'description': 'What kind of file this is, e.g. image / text', 'type': 'string'}}}], 'properties': {'objectData': {'$id': 'core/reusable/object-storage-container-data', 'title': 'Object Storage Container Data', 'type': 'object', 'properties': {'CONTAINER': {'description': 'Object storage container for the file', 'type': 'string'}, 'NAME': {'description': 'Name of the file inside the object storage bucket', 'type': 'string'}, 'PROVIDER': {'description': 'Object storage provider', 'type': 'string'}, 'REGION': {'description': 'Region for the object container specified in Container', 'type': 'string'}, 'SIZE': {'description': 'Size of the file in bytes', 'type': 'integer'}, 'TIMESTAMP': {'description': 'Unix timestamp showing when the file was last modified', 'type': 'string'}}}, 'overwrite': {'description': 'if a file with the same filename already exists, whether to overwrite the old file', 'type': 'boolean', 'default': False}}, 'required': ['objectData'], 'additionalProperties': True}]}}}, 'required': ['subtype', 'source', 'input']}, {'$id': 'workflow/unit/base', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/map', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'map unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['map']}, 'workflowId': {'description': 'Id of workflow to run inside map', 'type': 'string'}, 'input': {'description': 'Input information for map.', 'type': 'object', 'properties': {'target': {'description': 'Name of the target variable to substitute using the values below. e.g. K_POINTS', 'type': 'string'}, 'scope': {'description': 'Scope to retrieve `values` from, global or flowchartId. Optional if `values` is given.', 'type': 'string'}, 'name': {'description': 'Name of the variable inside the scope to retrieve `values` from. Optional if `values` is given.', 'type': 'string'}, 'values': {'description': 'Sequence of values for the target Jinja variable. Optional if `scope` and `name` are given. This can be used for map-reduce type parallel execution', 'type': 'array', 'items': {'oneOf': [{'type': 'string'}, {'type': 'number'}, {'type': 'object'}]}}, 'useValues': {'type': 'boolean'}}, 'required': ['target']}}, 'required': ['input', 'workflowId']}, {'$id': 'workflow/unit/execution', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}, {'$id': 'workflow/unit/input/-inputItem', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'execution unit input item schema for physics-based simulation engines', 'type': 'object', 'properties': {'name': {'description': 'Input file name. e.g. pw_scf.in', 'type': 'string'}, 'content': {'description': "Content of the input file. e.g. &CONTROL calculation='scf' ...", 'type': 'string'}}, 'required': ['name', 'content']}, {'$id': 'workflow/unit/input/-input', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'execution unit input schema for physics-based simulation engines', 'type': 'object', 'properties': {'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'oneOf': [{'$id': 'workflow/unit/input/-inputItem', 'title': 'execution unit input item schema for physics-based simulation engines', 'type': 'object', 'properties': {'name': {'description': 'Input file name. e.g. pw_scf.in', 'type': 'string'}, 'content': {'description': "Content of the input file. e.g. &CONTROL calculation='scf' ...", 'type': 'string'}}, 'required': ['name', 'content']}, {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}]}}}}, {'$id': 'workflow/unit/input/-map-input', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Unit map input schema', 'type': 'object', 'properties': {'target': {'type': 'string'}, 'values': {'type': 'array', 'items': {'oneOf': [{'type': 'number'}, {'type': 'string'}, {'type': 'object'}]}}, 'useValues': {'type': 'boolean'}, 'scope': {'type': 'string'}, 'name': {'type': 'string'}}}, {'$id': 'workflow/unit/input/-inputItemId', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}, {'$id': 'workflow/unit/input/-inputItemScope', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}, {'$id': 'workflow/unit/input/-map-input/values', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Unit values schema', 'type': 'object', 'properties': {'values': {'type': 'string'}}}, {'$id': 'workflow/unit/io/object-storage', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'object_storage io schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/file-metadata', 'title': 'file_metadata', 'type': 'object', 'properties': {'pathname': {'description': 'Relative path to the directory that contains the file.', 'type': 'string'}, 'basename': {'description': 'Basename of the file', 'type': 'string', '$comment': 'isGenerative:true'}, 'filetype': {'description': 'What kind of file this is, e.g. image / text', 'type': 'string'}}}], 'properties': {'objectData': {'$id': 'core/reusable/object-storage-container-data', 'title': 'Object Storage Container Data', 'type': 'object', 'properties': {'CONTAINER': {'description': 'Object storage container for the file', 'type': 'string'}, 'NAME': {'description': 'Name of the file inside the object storage bucket', 'type': 'string'}, 'PROVIDER': {'description': 'Object storage provider', 'type': 'string'}, 'REGION': {'description': 'Region for the object container specified in Container', 'type': 'string'}, 'SIZE': {'description': 'Size of the file in bytes', 'type': 'integer'}, 'TIMESTAMP': {'description': 'Unix timestamp showing when the file was last modified', 'type': 'string'}}}, 'overwrite': {'description': 'if a file with the same filename already exists, whether to overwrite the old file', 'type': 'boolean', 'default': False}}, 'required': ['objectData'], 'additionalProperties': True}, {'$id': 'workflow/unit/io/api', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'data IO rest API input schema', 'type': 'object', 'properties': {'endpoint': {'description': 'rest API endpoint', 'type': 'string'}, 'endpoint_options': {'description': 'rest API endpoint options', 'type': 'object'}, 'name': {'description': 'the name of the variable in local scope to save the data under', 'type': 'string'}}, 'required': ['endpoint', 'endpoint_options'], 'additionalProperties': True}, {'$id': 'workflow/unit/io/db', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'data IO database input/output schema', 'type': 'object', 'oneOf': [{'properties': {'ids': {'description': 'IDs of item to retrieve from db', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['ids'], 'additionalProperties': True}, {'properties': {'collection': {'description': 'db collection name', 'type': 'string'}, 'draft': {'description': 'whether the result should be saved as draft', 'type': 'boolean', 'default': True}}, 'required': ['collection', 'draft'], 'additionalProperties': True}]}, {'$id': 'workflow/unit/runtime/-runtime-item-full-object', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'full result schema', 'type': 'object', 'properties': {'name': {'description': "The name of this item. e.g. 'my_custom_property. '", 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/runtime-item', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}, {'$id': 'workflow/unit/runtime/runtime-items', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}, {'$id': 'workflow/unit/runtime/-runtime-item-string', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}, {'$id': 'workflow/unit/runtime/-runtime-item-name-object', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/subworkflow/unit', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'workflow subworkflow unit schema', 'type': 'object', 'oneOf': [{'$id': 'workflow/unit/io', 'title': 'data IO unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['io']}, 'subtype': {'enum': ['input', 'output', 'dataFrame']}, 'source': {'enum': ['api', 'db', 'object_storage']}, 'input': {'type': 'array', 'items': {'anyOf': [{'$id': 'workflow/unit/io/api', 'title': 'data IO rest API input schema', 'type': 'object', 'properties': {'endpoint': {'description': 'rest API endpoint', 'type': 'string'}, 'endpoint_options': {'description': 'rest API endpoint options', 'type': 'object'}, 'name': {'description': 'the name of the variable in local scope to save the data under', 'type': 'string'}}, 'required': ['endpoint', 'endpoint_options'], 'additionalProperties': True}, {'$id': 'workflow/unit/io/db', 'title': 'data IO database input/output schema', 'type': 'object', 'oneOf': [{'properties': {'ids': {'description': 'IDs of item to retrieve from db', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['ids'], 'additionalProperties': True}, {'properties': {'collection': {'description': 'db collection name', 'type': 'string'}, 'draft': {'description': 'whether the result should be saved as draft', 'type': 'boolean', 'default': True}}, 'required': ['collection', 'draft'], 'additionalProperties': True}]}, {'$id': 'workflow/unit/io/object-storage', 'title': 'object_storage io schema', 'type': 'object', 'allOf': [{'$id': 'core/reusable/file-metadata', 'title': 'file_metadata', 'type': 'object', 'properties': {'pathname': {'description': 'Relative path to the directory that contains the file.', 'type': 'string'}, 'basename': {'description': 'Basename of the file', 'type': 'string', '$comment': 'isGenerative:true'}, 'filetype': {'description': 'What kind of file this is, e.g. image / text', 'type': 'string'}}}], 'properties': {'objectData': {'$id': 'core/reusable/object-storage-container-data', 'title': 'Object Storage Container Data', 'type': 'object', 'properties': {'CONTAINER': {'description': 'Object storage container for the file', 'type': 'string'}, 'NAME': {'description': 'Name of the file inside the object storage bucket', 'type': 'string'}, 'PROVIDER': {'description': 'Object storage provider', 'type': 'string'}, 'REGION': {'description': 'Region for the object container specified in Container', 'type': 'string'}, 'SIZE': {'description': 'Size of the file in bytes', 'type': 'integer'}, 'TIMESTAMP': {'description': 'Unix timestamp showing when the file was last modified', 'type': 'string'}}}, 'overwrite': {'description': 'if a file with the same filename already exists, whether to overwrite the old file', 'type': 'boolean', 'default': False}}, 'required': ['objectData'], 'additionalProperties': True}]}}}, 'required': ['subtype', 'source', 'input']}, {'$id': 'workflow/unit/reduce', 'title': 'reduce unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['reduce']}, 'mapFlowchartId': {'description': 'corresponding map unit flowchart ID', 'type': 'string'}, 'input': {'description': 'input information for reduce unit', 'type': 'array', 'items': {'type': 'object', 'properties': {'operation': {'description': 'reduce operation, e.g. aggregate', 'type': 'string'}, 'arguments': {'description': 'arguments which are passed to reduce operation function', 'type': 'array', 'items': {'type': 'string'}}}, 'required': ['operation', 'arguments']}}}, 'required': ['mapFlowchartId', 'input']}, {'$id': 'workflow/unit/condition', 'title': 'condition unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['condition']}, 'input': {'description': 'Input information for condition.', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemScope', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}}, 'statement': {'description': "Condition statement. e.g. 'abs(x-total_energy) < 1e-5'", 'type': 'string'}, 'then': {'description': 'Flowchart ID reference for `then` part of the condition.', 'type': 'string'}, 'else': {'description': 'Flowchart ID reference for `else` part of the condition.', 'type': 'string'}, 'maxOccurrences': {'description': 'Maximum occurrence of the condition, usable for loops.', 'type': 'integer'}, 'throwException': {'description': 'Throw exception on reaching to maximum occurence.', 'type': 'boolean'}}, 'required': ['input', 'statement', 'then', 'else', 'maxOccurrences']}, {'$id': 'workflow/unit/assertion', 'title': 'assertion unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['assertion']}, 'statement': {'type': 'string', 'description': 'The statement to be evaluated'}, 'errorMessage': {'type': 'string', 'description': 'The error message to be displayed if the assertion fails'}}, 'required': ['name', 'statement']}, {'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}, {'$id': 'workflow/unit/assignment', 'title': 'assignment unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'system/scope', 'title': 'scope schema', 'type': 'object', 'properties': {'scope': {'type': 'string'}}}], 'properties': {'type': {'enum': ['assignment']}, 'input': {'description': 'Input information for assignment. if omitted, means that it is an initialization unit, otherwise it is an assignment.', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemScope', 'title': 'workflow unit input schema', 'type': 'object', 'properties': {'scope': {'description': "Scope of the variable. e.g. 'global' or 'flowchart_id_2'", 'type': 'string'}, 'name': {'description': 'Name of the input data. e.g. total_energy', 'type': 'string'}}, 'required': ['scope', 'name']}}, 'operand': {'description': "Name of the global variable. e.g. 'x'", 'type': 'string'}, 'value': {'description': "Value of the variable. The value content could be a simple integer, string or a python expression. e.g. '0' (initialization), 'sin(x)+1' (expression)", 'oneOf': [{'type': 'string'}, {'type': 'boolean'}, {'type': 'number'}]}}, 'required': ['name', 'operand', 'value']}, {'$id': 'workflow/unit/processing', 'title': 'processing unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['processing']}, 'operation': {'description': 'Contains information about the operation used.', 'type': 'string'}, 'operationType': {'description': 'Contains information about the specific type of the operation used.', 'type': 'string'}, 'inputData': {'description': 'unit input (type to be specified by the child units)'}}, 'required': ['operation', 'operationType', 'inputData']}], 'discriminator': {'propertyName': 'type'}, 'required': ['type']}, {'$id': 'model/model-without-method', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'model without method schema (base)', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'type': 'object', 'description': 'Model parameters defined in-place or via model mixins'}, 'reference': {'$id': 'core/reference/literature', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}}, 'required': ['categories', 'parameters']}, {'$id': 'model/categorized-model', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'categorized model', 'type': 'object', 'allOf': [{'$id': 'model/model-without-method', 'title': 'model without method schema (base)', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'type': 'object', 'description': 'Model parameters defined in-place or via model mixins'}, 'reference': {'$id': 'core/reference/literature', 'title': 'literature reference schema', 'type': 'object', 'properties': {'type': {'enum': ['literature']}, 'doi': {'type': 'string', 'description': 'Digital Object Identifier of the reference.'}, 'isbn': {'type': 'string', 'description': 'International Standard Book Number of the reference.'}, 'issn': {'type': 'string', 'description': 'International Standard Serial Number of the reference.'}, 'url': {'type': 'string', 'description': 'Internet address of the reference.'}, 'title': {'type': 'string', 'description': 'Title of the work.'}, 'publisher': {'type': 'string', 'description': 'Publisher of the work.'}, 'journal': {'type': 'string', 'description': 'Journal in which the work appeared.'}, 'volume': {'type': 'string', 'description': 'Volume of the series in which the work appeared.'}, 'year': {'type': 'string', 'description': 'Year in which the reference was published.'}, 'issue': {'type': 'string', 'description': 'Issue of the collection in which the work appeared.'}, 'pages': {'type': 'object', 'description': 'Start and end pages of the work.', 'allOf': [{'$id': 'core/reference/literature/pages', 'title': 'pages schema', 'type': 'object', 'properties': {'start': {'type': 'string'}, 'end': {'type': 'string'}}, 'required': ['start']}]}, 'authors': {'type': 'array', 'description': 'List of authors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'editors': {'type': 'array', 'description': 'List of editors of the work.', 'items': {'$id': 'core/reference/literature/name', 'title': 'experiment author schema', 'type': 'object', 'properties': {'first': {'type': 'string'}, 'middle': {'type': 'string'}, 'last': {'type': 'string'}, 'affiliation': {'type': 'string'}}, 'required': ['first', 'last']}}, 'reference': {'type': 'array', 'items': {'type': 'object'}, 'description': 'References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published.'}}}}, 'required': ['categories', 'parameters']}], 'properties': {'method': {'$id': 'method/categorized-method', 'title': 'categorized method', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'units': {'type': 'array', 'items': {'$id': 'method/unit-method', 'title': 'categorized unit method', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'description': 'Instructive parameters defining the method', 'type': 'object'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}}}}}, 'required': ['units']}}, 'required': ['method']}, {'$id': 'model/model-parameters', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'ModelParameters', 'type': 'object', 'allOf': [{'$id': 'model/mixins/hubbard', 'title': 'Hubbard model mixin', 'type': 'object', 'properties': {'hubbardType': {'type': 'string', 'enum': ['u']}}}, {'$id': 'model/mixins/spin-polarization', 'title': 'Spin-polarization mixin', 'type': 'object', 'properties': {'spinPolarization': {'type': 'string', 'enum': ['collinear', 'non-collinear']}}, 'additionalProperties': True}, {'$id': 'model/mixins/spin-orbit-coupling', 'title': 'Spin-orbit coupling mixin', 'type': 'object', 'properties': {'spinOrbitCoupling': {'type': 'boolean'}}, 'additionalProperties': True}, {'$id': 'model/mixins/dispersion-correction', 'title': 'Dispersion correction mixin', 'type': 'object', 'properties': {'dispersionCorrection': {'type': 'string', 'enum': ['dft-d2', 'dft-d3', 'xdm', 'ts']}}}, {'oneOf': [{'$id': 'model/mixins/dft/lda-functional', 'title': 'LDA functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['pz']}}, 'additionalProperties': True}, {'$id': 'model/mixins/dft/gga-functional', 'title': 'GGA functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['pbe', 'pbesol']}}, 'additionalProperties': True}, {'$id': 'model/mixins/dft/mgga-functional', 'title': 'Meta-GGA functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['scan']}}, 'additionalProperties': True}, {'$id': 'model/mixins/dft/hybrid-functional', 'title': 'Hybrid functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['hse06', 'b3lyp']}}}, {'$id': 'model/mixins/dft/double-hybrid-functional', 'title': 'Double hybrid functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['b2plyp']}}}]}]}, {'$id': 'model/mixins/spin-polarization', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Spin-polarization mixin', 'type': 'object', 'properties': {'spinPolarization': {'type': 'string', 'enum': ['collinear', 'non-collinear']}}, 'additionalProperties': True}, {'$id': 'model/mixins/spin-orbit-coupling', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Spin-orbit coupling mixin', 'type': 'object', 'properties': {'spinOrbitCoupling': {'type': 'boolean'}}, 'additionalProperties': True}, {'$id': 'model/mixins/dispersion-correction', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Dispersion correction mixin', 'type': 'object', 'properties': {'dispersionCorrection': {'type': 'string', 'enum': ['dft-d2', 'dft-d3', 'xdm', 'ts']}}}, {'$id': 'model/mixins/enum-options', 'spinPolarization': {'enum': ['collinear', 'non-collinear']}, 'dispersionCorrection': {'enum': ['dft-d2', 'dft-d3', 'xdm', 'ts']}, 'hubbardType': {'enum': ['u']}}, {'$id': 'model/mixins/hubbard', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Hubbard model mixin', 'type': 'object', 'properties': {'hubbardType': {'type': 'string', 'enum': ['u']}}}, {'$id': 'model/mixins/dft/mgga-functional', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Meta-GGA functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['scan']}}, 'additionalProperties': True}, {'$id': 'model/mixins/dft/double-hybrid-functional', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Double hybrid functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['b2plyp']}}}, {'$id': 'model/mixins/dft/hybrid-functional', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Hybrid functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['hse06', 'b3lyp']}}}, {'$id': 'model/mixins/dft/enum-options', 'lda': {'enum': ['pz']}, 'gga': {'enum': ['pbe', 'pbesol']}, 'mgga': {'enum': ['scan']}, 'hybrid': {'enum': ['hse06', 'b3lyp']}, 'doubleHybrid': {'enum': ['b2plyp']}}, {'$id': 'model/mixins/dft/gga-functional', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'GGA functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['pbe', 'pbesol']}}, 'additionalProperties': True}, {'$id': 'model/mixins/dft/lda-functional', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'LDA functional mixin', 'type': 'object', 'properties': {'functional': {'type': 'string', 'enum': ['pz']}}, 'additionalProperties': True}, {'$id': 'job/base', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'job base schema', 'type': 'object', 'allOf': [{'description': 'in-memory entity', '$id': 'in-memory-entity/named-defaultable-has-metadata', 'title': 'Named defaultable has metadata in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'system/metadata', 'title': 'metadata schema', 'type': 'object', 'properties': {'metadata': {'type': 'object'}}}]}], 'properties': {'rmsId': {'description': 'Identity used to track jobs originated from command-line', 'type': 'string'}, 'status': {'description': 'job status', 'enum': ['pre-submission', 'queued', 'submitted', 'active', 'finished', 'terminate-queued', 'terminated', 'error', 'deleted', 'timeout']}, 'startTime': {'description': 'Approximate start time of the job. e.g. within 10 min', 'type': 'string'}, 'workDir': {'description': 'The path to the working directory of this job, when the job originates from command-line', 'type': 'string'}, 'compute': {'description': 'Custom keywords prefixed with validate correspond to custom validation methods implemented downstream', '$id': 'job/compute', 'title': 'compute arguments schema', 'type': 'object', 'properties': {'queue': {'description': 'Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.', 'type': 'string', 'enum': ['D', 'OR', 'OF', 'OFplus', 'SR', 'SF', 'SFplus', 'GPOF', 'GP2OF', 'GP4OF', 'GPSF', 'GP2SF', 'GP4SF', 'OR4', 'OR8', 'OR16', 'SR4', 'SR8', 'SR16', 'GOF', 'G4OF', 'G8OF', 'GSF', 'G4SF', 'G8SF']}, 'nodes': {'description': 'number of nodes used for the job inside the RMS.', 'type': 'integer'}, 'ppn': {'description': 'number of CPUs used for the job inside the RMS.', 'type': 'integer'}, 'timeLimit': {'description': "Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'", 'type': 'string'}, 'timeLimitType': {'description': 'Convention to use when reasoning about time limits', 'type': 'string', 'default': 'per single attempt', 'enum': ['per single attempt', 'compound']}, 'isRestartable': {'description': 'Job is allowed to restart on termination.', 'type': 'boolean', 'default': True}, 'notify': {'description': 'Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.', 'type': 'string'}, 'email': {'description': 'Email address to notify about job execution.', 'type': 'string'}, 'maxCPU': {'description': 'Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.', 'type': 'integer'}, 'arguments': {'description': 'Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere', 'allOf': [{'$id': 'software-directory/modeling/espresso/arguments', 'title': 'quantum espresso arguments schema', 'type': 'object', 'properties': {'nimage': {'description': 'Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'npools': {'description': 'Each image can be subpartitioned into `pools`, each taking care of a group of k-points.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'nband': {'description': 'Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'ntg': {'description': 'In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'ndiag': {'description': 'A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}}, 'additionalProperties': False}], 'default': {}}, 'cluster': {'description': 'Cluster where the job is executed. Optional on create. Required on job submission.', 'type': 'object', 'properties': {'fqdn': {'description': 'FQDN of the cluster. e.g. master-1-staging.exabyte.io', 'type': 'string'}, 'jid': {'description': "Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io", 'type': 'string'}}}, 'errors': {'description': 'Computation error. Optional. Appears only if something happens on jobs execution.', 'type': 'array', 'items': {'type': 'object', 'properties': {'domain': {'description': 'Domain of the error appearance (internal).', 'type': 'string', 'enum': ['rupy', 'alfred', 'celim', 'webapp']}, 'reason': {'description': 'Should be a short, unique, machine-readable error code string. e.g. FileNotFound', 'type': 'string'}, 'message': {'description': "Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'", 'type': 'string'}, 'traceback': {'description': 'Full machine-readable error traceback. e.g. FileNotFound', 'type': 'string'}}}}, 'excludeFilesPattern': {'description': 'A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix', 'type': 'string'}}, 'required': ['queue', 'nodes', 'ppn', 'timeLimit']}, '_project': {'description': 'Subset of the full information about the project that this job belongs to.', '$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}, '_material': {'description': 'Subset of the full information about the materials used inside this job.', '$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}, 'parent': {'description': 'Subset of the full information about the parent job for the job. Only a job from the same project can be assigned as a parent one.', '$id': 'system/entity-reference', 'title': 'entity reference schema', 'type': 'object', 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'cls': {'description': 'entity class', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}}}, 'runtimeContext': {'description': 'Context variables that the job will have access to at runtime', 'type': 'object'}, 'scopeTrack': {'description': 'history of the workflow scope on each update', 'type': 'array', 'items': {'type': 'object', 'properties': {'repetition': {'type': 'number'}, 'scope': {'$id': 'workflow/scope', 'title': 'workflow scope schema', 'type': 'object', 'properties': {'global': {'type': 'object', 'additionalProperties': True}, 'local': {'type': 'object', 'additionalProperties': True}}, 'required': ['global', 'local']}}}}}, 'required': ['status', 'compute', '_project']}, {'$id': 'job/compute', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'compute arguments schema', 'description': 'Custom keywords prefixed with validate correspond to custom validation methods implemented downstream', 'type': 'object', 'properties': {'queue': {'description': 'Name of the submission queues: https://docs.mat3ra.com/infrastructure/resource/queues/. Below enums are for Azure, then AWS circa 2022-08, hence the duplication.', 'type': 'string', 'enum': ['D', 'OR', 'OF', 'OFplus', 'SR', 'SF', 'SFplus', 'GPOF', 'GP2OF', 'GP4OF', 'GPSF', 'GP2SF', 'GP4SF', 'OR4', 'OR8', 'OR16', 'SR4', 'SR8', 'SR16', 'GOF', 'G4OF', 'G8OF', 'GSF', 'G4SF', 'G8SF']}, 'nodes': {'description': 'number of nodes used for the job inside the RMS.', 'type': 'integer'}, 'ppn': {'description': 'number of CPUs used for the job inside the RMS.', 'type': 'integer'}, 'timeLimit': {'description': "Wallclock time limit for computing a job. Clock format: 'hh:mm:ss'", 'type': 'string'}, 'timeLimitType': {'description': 'Convention to use when reasoning about time limits', 'type': 'string', 'default': 'per single attempt', 'enum': ['per single attempt', 'compound']}, 'isRestartable': {'description': 'Job is allowed to restart on termination.', 'type': 'boolean', 'default': True}, 'notify': {'description': 'Email notification for the job: n - never, a - job aborted, b - job begins, e - job ends. Last three could be combined.', 'type': 'string'}, 'email': {'description': 'Email address to notify about job execution.', 'type': 'string'}, 'maxCPU': {'description': 'Maximum CPU count per node. This parameter is used to let backend job submission infrastructure know that this job is to be charged for the maximum CPU per node instead of the actual ppn. For premium/fast queues where resources are provisioned on-demand and exclusively per user.', 'type': 'integer'}, 'arguments': {'description': 'Optional arguments specific to using application - VASP, Quantum Espresso, etc. Specified elsewhere', 'allOf': [{'$id': 'software-directory/modeling/espresso/arguments', 'title': 'quantum espresso arguments schema', 'type': 'object', 'properties': {'nimage': {'description': 'Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'npools': {'description': 'Each image can be subpartitioned into `pools`, each taking care of a group of k-points.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'nband': {'description': 'Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'ntg': {'description': 'In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'ndiag': {'description': 'A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}}, 'additionalProperties': False}], 'default': {}}, 'cluster': {'description': 'Cluster where the job is executed. Optional on create. Required on job submission.', 'type': 'object', 'properties': {'fqdn': {'description': 'FQDN of the cluster. e.g. master-1-staging.exabyte.io', 'type': 'string'}, 'jid': {'description': "Job's identity in RMS. e.g. 1234.master-1-staging.exabyte.io", 'type': 'string'}}}, 'errors': {'description': 'Computation error. Optional. Appears only if something happens on jobs execution.', 'type': 'array', 'items': {'type': 'object', 'properties': {'domain': {'description': 'Domain of the error appearance (internal).', 'type': 'string', 'enum': ['rupy', 'alfred', 'celim', 'webapp']}, 'reason': {'description': 'Should be a short, unique, machine-readable error code string. e.g. FileNotFound', 'type': 'string'}, 'message': {'description': "Human-readable error message. e.g. 'File Not Found: /home/demo/data/project1/job-123/job-config.json'", 'type': 'string'}, 'traceback': {'description': 'Full machine-readable error traceback. e.g. FileNotFound', 'type': 'string'}}}}, 'excludeFilesPattern': {'description': 'A Python compatible regex to exclude files from upload. e.g. ^.*.txt& excludes all files with .txt suffix', 'type': 'string'}}, 'required': ['queue', 'nodes', 'ppn', 'timeLimit']}, {'$id': 'software-directory/scripting/jupyter-lab', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Jupyter Lab Application Schema', 'type': 'object', 'allOf': [{'$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}], 'properties': {'name': {'enum': ['jupyterLab']}, 'flavor': {'enum': ['notebook']}, 'summary': {'enum': ['Jupyter Lab']}, 'version': {'enum': ['0.33.12']}, 'exec': {'enum': ['jupyter']}}}, {'$id': 'software-directory/scripting/shell', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Shell Scripting Language Schema', 'type': 'object', 'allOf': [{'$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}], 'properties': {'name': {'enum': ['shell']}, 'flavor': {'enum': ['sh', 'bash', 'zsh', 'csh']}, 'summary': {'enum': ['Shell Script']}, 'version': {'enum': ['4.2.46']}, 'exec': {'enum': ['sh', 'bash', 'zsh', 'csh']}, 'arguments': {'description': 'Optional arguments passed to the Shell script', 'type': 'string'}, 'environment': {'description': 'Optional environment variables exported before running the Shell script', 'type': 'object'}}}, {'$id': 'software-directory/scripting/python', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'Python Programing Language Schema', 'type': 'object', 'allOf': [{'$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}], 'properties': {'name': {'enum': ['python']}, 'flavor': {'enum': ['python2', 'python3']}, 'summary': {'enum': ['Python Script']}, 'version': {'enum': ['2.7.5', '3.6.1']}, 'exec': {'enum': ['python']}, 'arguments': {'description': 'Optional arguments passed to the Python script', 'type': 'string'}, 'environment': {'description': 'Optional environment variables exported before running the Python script', 'type': 'object'}, 'dependencies': {'description': 'Optional Python dependencies, e.g. amqp==1.4.6', 'type': 'array'}}}, {'$id': 'software-directory/scripting/unit/execution', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'execution unit schema for scripting-based applications', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}, {'$id': 'workflow/unit/input/-input', 'title': 'execution unit input schema for physics-based simulation engines', 'type': 'object', 'properties': {'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'oneOf': [{'$id': 'workflow/unit/input/-inputItem', 'title': 'execution unit input item schema for physics-based simulation engines', 'type': 'object', 'properties': {'name': {'description': 'Input file name. e.g. pw_scf.in', 'type': 'string'}, 'content': {'description': "Content of the input file. e.g. &CONTROL calculation='scf' ...", 'type': 'string'}}, 'required': ['name', 'content']}, {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}]}}}}]}, {'$id': 'software-directory/modeling/nwchem', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'NWChem', 'type': 'object', 'allOf': [{'$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}], 'properties': {'name': {'enum': ['NWChem']}, 'summary': {'enum': ['NWChem: a comprehensive and scalable open-source solution for large scale molecular simulations']}, 'version': {'enum': ['6.6', '7.0.2']}, 'exec': {'enum': ['nwchem']}}}, {'$id': 'software-directory/modeling/deepmd', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'DeePMD app schema', 'type': 'object', 'allOf': [{'$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}], 'properties': {'name': {'enum': ['deepmd']}, 'summary': {'enum': ['DeePMD is a deep learning package that is based on neural network fitted first-principles data for many-body potential energy representation and molecular dynamics']}, 'version': {'enum': ['2.0.2']}, 'exec': {'enum': ['dp', 'lmp', 'python']}}}, {'$id': 'software-directory/modeling/espresso', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'espresso app schema', 'type': 'object', 'properties': {'name': {'enum': ['espresso']}, 'summary': {'enum': ['Quantum Espresso']}, 'version': {'enum': ['5.2.1', '5.4.0', '6.0.0', '6.3', '6.4.1', '6.5.0', '6.6.0', '6.7.0', '6.8.0', '7.0', '7.2', '7.3']}}}, {'$id': 'software-directory/modeling/vasp', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'vienna ab-inito simulation package', 'type': 'object', 'allOf': [{'$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}], 'properties': {'name': {'enum': ['vasp']}, 'summary': {'enum': ['vienna ab-initio simulation package']}, 'flavor': {'enum': ['vasp', 'vasp_nscf', 'vasp_bands']}, 'version': {'enum': ['5.3.5']}, 'exec': {'enum': ['vasp']}}}, {'$id': 'software-directory/modeling/unit/execution', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'execution unit schema for physics-based simulation engines (defined using espresso as example)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}, {'$id': 'workflow/unit/input/-input', 'title': 'execution unit input schema for physics-based simulation engines', 'type': 'object', 'properties': {'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'oneOf': [{'$id': 'workflow/unit/input/-inputItem', 'title': 'execution unit input item schema for physics-based simulation engines', 'type': 'object', 'properties': {'name': {'description': 'Input file name. e.g. pw_scf.in', 'type': 'string'}, 'content': {'description': "Content of the input file. e.g. &CONTROL calculation='scf' ...", 'type': 'string'}}, 'required': ['name', 'content']}, {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}]}}}}]}, {'$id': 'software-directory/modeling/espresso/arguments', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'quantum espresso arguments schema', 'type': 'object', 'properties': {'nimage': {'description': 'Processors can be divided into different `images`, each corresponding to a different self-consistent or linear-response calculation, loosely coupled to others.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'npools': {'description': 'Each image can be subpartitioned into `pools`, each taking care of a group of k-points.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'nband': {'description': 'Each pool is subpartitioned into `band groups`, each taking care of a group of Kohn-Sham orbitals (also called bands, or wavefunctions).', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'ntg': {'description': 'In order to allow good parallelization of the 3D FFT when the number of processors exceeds the number of FFT planes, FFTs on Kohn-Sham states are redistributed to `task` groups so that each group can process several wavefunctions at the same time.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}, 'ndiag': {'description': 'A further level of parallelization, independent on PW or k-point parallelization, is the parallelization of subspace diagonalization / iterative orthonormalization. Both operations required the diagonalization of arrays whose dimension is the number of Kohn-Sham states (or a small multiple of it). All such arrays are distributed block-like across the `linear-algebra group`, a subgroup of the pool of processors, organized in a square 2D grid. As a consequence the number of processors in the linear-algebra group is given by n2, where n is an integer; n2 must be smaller than the number of processors in the PW group. The diagonalization is then performed in parallel using standard linear algebra operations.', 'type': 'integer', 'default': 1, 'minimum': 1, 'maximum': 100}}, 'additionalProperties': False}, {'$id': 'software-directory/ml/exabyteml', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'exabyte machine learning engine schema', 'type': 'object', 'properties': {'name': {'enum': ['exabyteml']}, 'summary': {'enum': ['exabyte machine learning engine']}, 'version': {'enum': ['0.2.0']}}}, {'$id': 'software-directory/ml/unit/processing', 'oneOf': [{'$id': 'software-directory/ml/unit/processing/data-transformation', 'oneOf': [{'$id': 'software-directory/ml/unit/processing/data-transformation/scale-and-reduce', 'title': 'scale and reduce unit schema', 'allOf': [{'$id': 'workflow/unit/processing', 'title': 'processing unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['processing']}, 'operation': {'description': 'Contains information about the operation used.', 'type': 'string'}, 'operationType': {'description': 'Contains information about the specific type of the operation used.', 'type': 'string'}, 'inputData': {'description': 'unit input (type to be specified by the child units)'}}, 'required': ['operation', 'operationType', 'inputData']}], 'type': 'object', 'properties': {'operation': {'type': 'string', 'enum': ['data_transformation']}, 'operationType': {'type': 'string', 'enum': ['scale_and_reduce']}, 'inputData': {'type': 'object', 'properties': {'scaler': {'description': 'type of scaler to be applied', 'type': 'string', 'default': 'standard_scaler', 'enum': ['standard_scaler']}, 'perFeature': {'description': 'per-feature scaling data', 'type': 'array', 'items': {'type': 'object', 'properties': {'variance': {'description': 'variance in original training data', 'type': 'number'}, 'mean': {'description': 'mean value of the original training data', 'type': 'number'}, 'scale': {'description': 'scale multiplier for this feature/property', 'type': 'number'}, 'name': {'description': "feature/property name in 'flattened' format", 'type': 'string'}}, 'required': ['name', 'scale']}}}, 'required': ['scaler']}}}]}, {'$id': 'software-directory/ml/unit/processing/feature-selection', 'oneOf': [{'$id': 'software-directory/ml/unit/processing/feature-selection/filter-based', 'title': 'filter-based feature selection unit schema', 'allOf': [{'$id': 'workflow/unit/processing', 'title': 'processing unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['processing']}, 'operation': {'description': 'Contains information about the operation used.', 'type': 'string'}, 'operationType': {'description': 'Contains information about the specific type of the operation used.', 'type': 'string'}, 'inputData': {'description': 'unit input (type to be specified by the child units)'}}, 'required': ['operation', 'operationType', 'inputData']}], 'type': 'object', 'properties': {'operation': {'type': 'string', 'enum': ['feature_selection']}, 'operationType': {'type': 'string', 'enum': ['filter_based']}, 'inputData': {'type': 'object', 'properties': {'nFeatures': {'description': 'number of features to select for model training. If equal to 0, will use all available features', 'type': 'number'}, 'algorithm': {'description': 'feature selection algorithm following sklearn.feature_selection', 'type': 'string', 'enum': ['f_regression']}}, 'required': ['nFeatures', 'algorithm']}}}]}]}, {'$id': 'software-directory/ml/unit/execution', 'oneOf': [{'$id': 'software-directory/ml/unit/execution/evaluate/cross-validate', 'title': 'cross-validation unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}], 'properties': {'input': {'description': 'TODO: consider keeping executable `evaluate` and flavor `cross-validate` as before', 'type': 'object', 'properties': {'nSplits': {'description': 'number of groups to split the training dataset for cross-validation', 'type': 'number'}}, 'required': ['nSplits']}}}, {'$id': 'software-directory/ml/unit/execution/train', 'title': 'train unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}], 'properties': {'input': {'description': 'model train unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)', 'type': 'object', 'properties': {'features': {'description': 'material features used for model fitting', 'type': 'array', 'items': {'description': "material features (properties) in a 'flattened' format", 'type': 'string'}}, 'targets': {'description': 'target properties to train for', 'type': 'array', 'items': {'description': "material features (properties) in a 'flattened' format", 'type': 'string'}}}, 'required': ['features', 'targets']}}}, {'$id': 'software-directory/ml/unit/execution/score', 'title': 'train score schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}], 'properties': {'input': {}}}, {'$id': 'software-directory/ml/unit/execution/initialize', 'title': 'initialize unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}], 'properties': {'input': {'description': 'model init unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)', 'type': 'object', 'properties': {'targets': {'description': 'target properties to predict (NOTE: must be a subset of targets for which training was done)', 'type': 'array', 'items': {'description': "material features (properties) in a 'flattened' format", 'type': 'string'}}}, 'required': ['targets']}}}]}, {'$id': 'software-directory/ml/unit/processing/feature-selection', 'oneOf': [{'$id': 'software-directory/ml/unit/processing/feature-selection/filter-based', 'title': 'filter-based feature selection unit schema', 'allOf': [{'$id': 'workflow/unit/processing', 'title': 'processing unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['processing']}, 'operation': {'description': 'Contains information about the operation used.', 'type': 'string'}, 'operationType': {'description': 'Contains information about the specific type of the operation used.', 'type': 'string'}, 'inputData': {'description': 'unit input (type to be specified by the child units)'}}, 'required': ['operation', 'operationType', 'inputData']}], 'type': 'object', 'properties': {'operation': {'type': 'string', 'enum': ['feature_selection']}, 'operationType': {'type': 'string', 'enum': ['filter_based']}, 'inputData': {'type': 'object', 'properties': {'nFeatures': {'description': 'number of features to select for model training. If equal to 0, will use all available features', 'type': 'number'}, 'algorithm': {'description': 'feature selection algorithm following sklearn.feature_selection', 'type': 'string', 'enum': ['f_regression']}}, 'required': ['nFeatures', 'algorithm']}}}]}, {'$id': 'software-directory/ml/unit/processing/data-transformation', 'oneOf': [{'$id': 'software-directory/ml/unit/processing/data-transformation/scale-and-reduce', 'title': 'scale and reduce unit schema', 'allOf': [{'$id': 'workflow/unit/processing', 'title': 'processing unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['processing']}, 'operation': {'description': 'Contains information about the operation used.', 'type': 'string'}, 'operationType': {'description': 'Contains information about the specific type of the operation used.', 'type': 'string'}, 'inputData': {'description': 'unit input (type to be specified by the child units)'}}, 'required': ['operation', 'operationType', 'inputData']}], 'type': 'object', 'properties': {'operation': {'type': 'string', 'enum': ['data_transformation']}, 'operationType': {'type': 'string', 'enum': ['scale_and_reduce']}, 'inputData': {'type': 'object', 'properties': {'scaler': {'description': 'type of scaler to be applied', 'type': 'string', 'default': 'standard_scaler', 'enum': ['standard_scaler']}, 'perFeature': {'description': 'per-feature scaling data', 'type': 'array', 'items': {'type': 'object', 'properties': {'variance': {'description': 'variance in original training data', 'type': 'number'}, 'mean': {'description': 'mean value of the original training data', 'type': 'number'}, 'scale': {'description': 'scale multiplier for this feature/property', 'type': 'number'}, 'name': {'description': "feature/property name in 'flattened' format", 'type': 'string'}}, 'required': ['name', 'scale']}}}, 'required': ['scaler']}}}]}, {'$id': 'software-directory/ml/unit/processing/data-transformation/manipulation', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'manipulation unit schema', 'allOf': [{'$id': 'workflow/unit/processing', 'title': 'processing unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['processing']}, 'operation': {'description': 'Contains information about the operation used.', 'type': 'string'}, 'operationType': {'description': 'Contains information about the specific type of the operation used.', 'type': 'string'}, 'inputData': {'description': 'unit input (type to be specified by the child units)'}}, 'required': ['operation', 'operationType', 'inputData']}], 'type': 'object', 'properties': {'operation': {'type': 'string', 'enum': ['data_transformation']}, 'operationType': {'type': 'string', 'enum': ['manipulation']}, 'inputData': {'type': 'object', 'properties': {'cleanMissingData': {'description': 'whether to clean missing data, eg. NaN', 'type': 'boolean', 'default': True}, 'removeDuplicateRows': {'description': 'whether to remove duplicate rows', 'type': 'boolean', 'default': True}, 'replaceNoneValuesWith': {'description': 'replace None values with a given value', 'default': 0, 'type': 'number'}}, 'required': ['cleanMissingData', 'removeDuplicateRows', 'replaceNoneValuesWith']}}}, {'$id': 'software-directory/ml/unit/processing/data-transformation/scale-and-reduce', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'scale and reduce unit schema', 'allOf': [{'$id': 'workflow/unit/processing', 'title': 'processing unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['processing']}, 'operation': {'description': 'Contains information about the operation used.', 'type': 'string'}, 'operationType': {'description': 'Contains information about the specific type of the operation used.', 'type': 'string'}, 'inputData': {'description': 'unit input (type to be specified by the child units)'}}, 'required': ['operation', 'operationType', 'inputData']}], 'type': 'object', 'properties': {'operation': {'type': 'string', 'enum': ['data_transformation']}, 'operationType': {'type': 'string', 'enum': ['scale_and_reduce']}, 'inputData': {'type': 'object', 'properties': {'scaler': {'description': 'type of scaler to be applied', 'type': 'string', 'default': 'standard_scaler', 'enum': ['standard_scaler']}, 'perFeature': {'description': 'per-feature scaling data', 'type': 'array', 'items': {'type': 'object', 'properties': {'variance': {'description': 'variance in original training data', 'type': 'number'}, 'mean': {'description': 'mean value of the original training data', 'type': 'number'}, 'scale': {'description': 'scale multiplier for this feature/property', 'type': 'number'}, 'name': {'description': "feature/property name in 'flattened' format", 'type': 'string'}}, 'required': ['name', 'scale']}}}, 'required': ['scaler']}}}, {'$id': 'software-directory/ml/unit/processing/feature-selection/filter-based', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'filter-based feature selection unit schema', 'allOf': [{'$id': 'workflow/unit/processing', 'title': 'processing unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}], 'properties': {'type': {'enum': ['processing']}, 'operation': {'description': 'Contains information about the operation used.', 'type': 'string'}, 'operationType': {'description': 'Contains information about the specific type of the operation used.', 'type': 'string'}, 'inputData': {'description': 'unit input (type to be specified by the child units)'}}, 'required': ['operation', 'operationType', 'inputData']}], 'type': 'object', 'properties': {'operation': {'type': 'string', 'enum': ['feature_selection']}, 'operationType': {'type': 'string', 'enum': ['filter_based']}, 'inputData': {'type': 'object', 'properties': {'nFeatures': {'description': 'number of features to select for model training. If equal to 0, will use all available features', 'type': 'number'}, 'algorithm': {'description': 'feature selection algorithm following sklearn.feature_selection', 'type': 'string', 'enum': ['f_regression']}}, 'required': ['nFeatures', 'algorithm']}}}, {'$id': 'software-directory/ml/unit/execution/score', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'train score schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}], 'properties': {'input': {}}}, {'$id': 'software-directory/ml/unit/execution/train', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'train unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}], 'properties': {'input': {'description': 'model train unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)', 'type': 'object', 'properties': {'features': {'description': 'material features used for model fitting', 'type': 'array', 'items': {'description': "material features (properties) in a 'flattened' format", 'type': 'string'}}, 'targets': {'description': 'target properties to train for', 'type': 'array', 'items': {'description': "material features (properties) in a 'flattened' format", 'type': 'string'}}}, 'required': ['features', 'targets']}}}, {'$id': 'software-directory/ml/unit/execution/initialize', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'initialize unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}], 'properties': {'input': {'description': 'model init unit (NOTE: info about method, eg. regression/linear is taken from (sub)workflow)', 'type': 'object', 'properties': {'targets': {'description': 'target properties to predict (NOTE: must be a subset of targets for which training was done)', 'type': 'array', 'items': {'description': "material features (properties) in a 'flattened' format", 'type': 'string'}}}, 'required': ['targets']}}}, {'$id': 'software-directory/ml/unit/execution/evaluate/cross-validate', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'cross-validation unit schema', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/execution', 'title': 'execution unit schema (base)', 'type': 'object', 'allOf': [{'$id': 'workflow/unit/base', 'title': 'workflow base unit schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}, {'$id': 'system/status', 'title': 'status schema', 'type': 'object', 'properties': {'status': {'type': 'string'}, 'statusTrack': {'type': 'array', 'items': {'type': 'object', 'properties': {'trackedAt': {'type': 'number'}, 'status': {'type': 'string'}, 'repetition': {'type': 'number'}}, 'required': ['trackedAt', 'status']}}}}], 'properties': {'_id': {'type': 'string'}, 'isDraft': {'type': 'boolean'}, 'type': {'description': 'type of the unit', 'type': 'string'}, 'name': {'description': 'name of the unit. e.g. pw_scf', 'type': 'string'}, 'status': {'description': 'Status of the unit.', 'type': 'string', 'enum': ['idle', 'active', 'warning', 'error', 'finished']}, 'head': {'description': 'Whether this unit is the first one to be executed.', 'type': 'boolean'}, 'flowchartId': {'description': 'Identity of the unit in the workflow. Used to trace the execution flow of the workflow.', 'type': 'string'}, 'next': {'description': "Next unit's flowchartId. If empty, the current unit is the last.", 'type': 'string'}, 'enableRender': {'description': 'Whether Rupy should attempt to use Jinja templating to add context variables into the unit', 'type': 'boolean'}, 'context': {'type': 'object'}}, 'additionalProperties': True, 'required': ['type', 'flowchartId']}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}], 'properties': {'type': {'enum': ['execution']}, 'application': {'description': 'Contains information about the simulation engine/application.', '$id': 'software/application', 'title': 'application schema (base)', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable', 'title': 'Named defaultable in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}]}], 'properties': {'shortName': {'description': 'The short name of the application. e.g. qe', 'type': 'string'}, 'summary': {'description': "Application's short description.", 'type': 'string'}, 'version': {'description': 'Application version. e.g. 5.3.5', 'type': 'string'}, 'build': {'description': 'Application build. e.g. VTST', 'type': 'string'}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}, 'isLicensed': {'description': 'Whether licensing is present', 'type': 'boolean'}}, 'additionalProperties': True}, 'executable': {'description': 'Contains information about the simulation engine/application executable.', '$id': 'software/executable', 'title': 'executable schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'name': {'description': 'The name of the executable. e.g. pw.x', 'type': 'string'}, 'applicationId': {'description': '_ids of the application this executable belongs to', 'type': 'array', 'items': {'type': 'string'}}, 'hasAdvancedComputeOptions': {'description': 'Whether advanced compute options are present', 'type': 'boolean'}}, 'required': ['name']}, 'flavor': {'description': 'Contains information about the simulation engine/application flavor.', '$id': 'software/flavor', 'title': 'flavor schema', 'type': 'object', 'allOf': [{'$id': 'in-memory-entity/named-defaultable-runtime-items', 'title': 'Named defaultable runtime items in-memory entity schema', 'allOf': [{'$id': 'in-memory-entity/base', 'title': 'Base in-memory entity schema', 'type': 'object', 'allOf': [{'description': 'entity schema version', '$id': 'system/schema-version', 'title': 'schema version', 'type': 'object', 'properties': {'schemaVersion': {'description': "entity's schema version. Used to distinct between different schemas.", 'type': 'string', 'default': '2022.8.16'}}}], 'properties': {'_id': {'description': 'entity identity', 'type': 'string'}, 'slug': {'description': 'entity slug', 'type': 'string'}, 'systemName': {'type': 'string'}, 'consistencyChecks': {'type': 'array', 'items': {'$id': 'system/consistency-check', 'title': 'consistency check', 'type': 'object', 'description': 'The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.', 'properties': {'key': {'type': 'string', 'description': "Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"}, 'name': {'enum': ['default', 'atomsTooClose', 'atomsOverlap'], 'description': 'Name of the consistency check that is performed, which is listed in an enum.'}, 'severity': {'enum': ['info', 'warning', 'error'], 'description': 'Severity level of the problem, which is used in UI to differentiate.'}, 'message': {'type': 'string', 'description': 'Message generated by the consistency check describing the problem.'}}, 'required': ['key', 'name', 'severity', 'message']}}}}, {'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/defaultable', 'title': 'defaultable entity schema', 'type': 'object', 'properties': {'isDefault': {'description': 'Identifies that entity is defaultable', 'type': 'boolean', 'default': False}}}, {'$id': 'workflow/unit/runtime/runtime-items', 'title': 'runtime items schema (pre-/post-processors, monitors, results', 'type': 'object', 'properties': {'preProcessors': {'description': 'names of the pre-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'postProcessors': {'description': 'names of the post-processors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'monitors': {'description': 'names of the monitors for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}, 'results': {'description': 'names of the results for this calculation', 'type': 'array', 'items': {'$id': 'workflow/unit/runtime/runtime-item', 'title': 'runtime item schema', 'oneOf': [{'$id': 'workflow/unit/runtime/-runtime-item-name-object', 'title': 'name result schema', 'type': 'object', 'properties': {'name': {'description': 'The name of this item. e.g. scf_accuracy', 'type': 'string'}}, 'required': ['name']}, {'$id': 'workflow/unit/runtime/-runtime-item-string', 'title': 'RuntimeItemString', 'description': 'name of runtime item in shortened notation', 'type': 'string'}]}}}}]}], 'properties': {'executableId': {'description': '_id of the executable this flavor belongs to', 'type': 'string'}, 'executableName': {'description': 'name of the executable this flavor belongs to', 'type': 'string'}, 'applicationName': {'description': 'name of the application this flavor belongs to', 'type': 'string'}, 'input': {'title': 'execution unit input schema', 'type': 'array', 'items': {'$id': 'workflow/unit/input/-inputItemId', 'title': 'execution unit input id item schema for physics-based simulation engines', 'type': 'object', 'properties': {'templateId': {'type': 'string'}, 'templateName': {'type': 'string'}, 'name': {'description': 'name of the resulting input file, if different than template name', 'type': 'string'}}, 'additionalProperties': False}}}}, 'input': {'description': "unit input (type to be specified by the application's execution unit)"}}, 'required': ['input', 'application']}], 'properties': {'input': {'description': 'TODO: consider keeping executable `evaluate` and flavor `cross-validate` as before', 'type': 'object', 'properties': {'nSplits': {'description': 'number of groups to split the training dataset for cross-validation', 'type': 'number'}}, 'required': ['nSplits']}}}, {'$id': 'definitions/units', 'length': {'enum': ['km', 'm', 'pm', 'nm', 'angstrom', 'a.u.', 'bohr', 'fractional', 'crystal', 'cartesian', 'alat']}, 'energy': {'enum': ['kJ/mol', 'eV', 'J/mol', 'hartree', 'cm-1', 'rydberg', 'eV/atom']}, 'surface_energy': {'enum': ['eV/A^2']}, 'force': {'enum': ['eV/bohr', 'eV/angstrom', 'rydberg/a.u.', 'newton', 'kg*m/s^2', 'eV/a.u.']}, 'volume': {'enum': ['cm^3', 'angstrom^3']}, 'numberDensity': {'enum': ['1/angstrom^3']}, 'density': {'enum': ['g/cm^3']}, 'frequency': {'enum': ['cm-1', 'THz', 'meV']}, 'pressure': {'enum': ['kbar', 'pa']}, 'phononDOS': {'enum': ['states/cm-1', 'states/THz', 'states/meV']}, 'electronicDOS': {'enum': ['states/unitcell']}, 'magnetic': {'enum': ['uB']}, 'chargeDensity': {'enum': ['e/A']}, 'spectralIntensity': {'enum': ['(debye/angstrom)^2', 'km/mol', 'm/mol', 'a.u.']}}, {'$id': 'method/categorized-method', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'categorized method', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'units': {'type': 'array', 'items': {'$id': 'method/unit-method', 'title': 'categorized unit method', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'description': 'Instructive parameters defining the method', 'type': 'object'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}}}}}, 'required': ['units']}, {'$id': 'method/method-parameters', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'MethodParameters', 'allOf': [{'oneOf': [{'type': 'object', 'properties': {'basisSlug': {'enum': ['cc-pvdz', 'cc-pvtz', 'cc-pvqz']}}}, {'type': 'object', 'properties': {'basisSlug': {'enum': ['3-21G', '6-31G', '6-311G']}}}, {'type': 'object', 'properties': {'basisSlug': {'enum': ['sto-3g', 'sto-4g', 'sto-6g', 'def2-svp', 'def2-tzvp', 'def2-qzvp', 'cbs-qb3']}}}]}]}, {'$id': 'method/unit-method', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'categorized unit method', 'type': 'object', 'allOf': [{'$id': 'system/path-entity', 'title': 'path entity schema', 'allOf': [{'$id': 'system/name', 'title': 'name entity schema', 'type': 'object', 'properties': {'name': {'description': 'entity name', 'type': 'string'}}}, {'$id': 'system/path', 'title': 'path schema', 'type': 'object', 'properties': {'path': {'$id': 'core/reusable/category-path', 'title': 'category path schema', 'description': 'TODO: Use regex once schema draft version has been updated', 'type': 'string'}}}]}, {'$id': 'system/tags', 'title': 'entity tags schema', 'type': 'object', 'properties': {'tags': {'description': 'entity tags', 'type': 'array', 'items': {'type': 'string'}}}}], 'properties': {'categories': {'description': 'Used to categorize entities such as models and methods', '$id': 'core/reusable/categories', 'title': 'Reusable categories schema', 'type': 'object', 'properties': {'tier1': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier2': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'tier3': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'type': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}, 'subtype': {'description': 'contains either object with slugified entry or slug only as a string', '$id': 'core/primitive/slugified-entry-or-slug', 'title': 'slugified entry or slug', 'oneOf': [{'$id': 'core/primitive/slugified-entry', 'title': 'slugified entry', 'description': 'container for machine- and human-readable identifier', 'type': 'object', 'properties': {'name': {'description': 'descriptive human-readable name of entry', 'type': 'string'}, 'slug': {'description': 'machine-readable identifier', 'type': 'string'}}, 'required': ['name', 'slug']}, {'type': 'string'}]}}}, 'parameters': {'description': 'Instructive parameters defining the method', 'type': 'object'}, 'precision': {'description': 'Object showing the actual possible precision based on theory and implementation', 'type': 'object'}}}, {'$id': 'material/conventional', '$schema': 'http://json-schema.org/draft-07/schema#', 'title': 'material conventional schema', 'type': 'object', 'properties': {'conventional': {'type': 'object'}}}])) \ No newline at end of file +SCHEMAS = json.loads(r'''[{"$id":"3pse/db/nist-jarvis/2024.3.13/atoms","$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS Atoms schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. 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(bfgs only)","default":0.001},"trust_radius_ini":{"type":"number","description":"Initial ionic displacement in the structural relaxation. (bfgs only)","default":0.5},"w_1":{"type":"number","default":0.01},"w_2":{"type":"number","description":"Parameters used in line search based on the Wolfe conditions. (bfgs only)","default":0.5},"fire_alpha_init":{"type":"number","description":"Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3","default":0.2},"fire_falpha":{"type":"number","description":"Scaling of the alpha mixing parameter for steps with P > 0;","default":0.99},"fire_nmin":{"type":"integer","default":5,"description":"Minimum number of steps with P > 0 before increase of dt"},"fire_f_inc":{"type":"number","description":"Factor for increasing dt","default":1.1},"fire_f_dec":{"type":"number","description":"Factor for decreasing dt","default":0.5},"fire_dtmax":{"type":"number","description":"Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt","default":10}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/k-points","$schema":"http://json-schema.org/draft-07/schema#","title":"k points schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["tpiba","automatic","crystal","gamma","tpiba_b","crystal_b","tpiba_c","crystal_c"]},"values":{"oneOf":[{"type":"array","description":"K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c","items":{"type":"object","additionalProperties":false,"properties":{"nks":{"type":"integer","description":"Number of supplied special k-points."},"xk_x":{"type":"number"},"xk_y":{"type":"number"},"xk_z":{"type":"number"},"wk":{"type":"number"}}}},{"type":"object","description":"K_POINTS automatic","additionalProperties":false,"properties":{"nk1":{"type":"integer","description":"Number of supplied special k-points."},"nk2":{"type":"integer","description":"Number of supplied special k-points."},"nk3":{"type":"integer","description":"Number of supplied special k-points."},"sk1":{"type":"integer","description":"Number of supplied special k-points."},"sk2":{"type":"integer","description":"Number of supplied special k-points."},"sk3":{"type":"integer","description":"Number of supplied special k-points."}}},{"type":"null","description":"K_POINTS gamma"}]}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/system","$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","additionalProperties":false,"anyOf":[{"properties":{"celldm":{"type":"array","items":{"type":"number"},"minItems":6,"maxItems":6}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. Must be .gt. ecutwfc. Not implemented for stress calculation and for US-PP and PAW pseudopotentials."},"nr1":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr2":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr3":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr1s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr2s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr3s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nosym":{"type":"boolean","default":false},"nosym_evc":{"type":"boolean","default":false},"noinv":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of k => -k symmetry (time reversal) in k-point generation"},"no_t_rev":{"type":"boolean","default":false,"description":"if (.TRUE.) disable the usage of magnetic symmetry operations that consist in a rotation + time reversal."},"force_symmorphic":{"type":"boolean","default":false,"description":"if (.TRUE.) force the symmetry group to be symmorphic by disabling symmetry operations having an associated fractionary translation"},"use_all_frac":{"type":"boolean","default":false},"occupations":{"type":"string","enum":["smearing","tetrahedra","tetrahedra_lin","tetrahedra_opt","fixed","from_input"]},"one_atom_occupations":{"type":"boolean","default":false},"starting_spin_angle":{"type":"boolean","default":false},"degauss_cond":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in the conduction manifold in a two-chemical potential calculation (twochem=.true.)."},"nelec_cond":{"type":"number","default":0,"description":"Number of electrons placed in the conduction manifold in a two-chemical potential calculation (twochem=.true.). Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. For structural relaxations, it is recommended to use .false. to avoid doubling the computational cost."},"sci_vb":{"type":"number","default":0,"description":"Valence band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"sci_cb":{"type":"number","default":0,"description":"Conduction band band shift (in eV) through self-consistent scissor operator. When performing gammaDFT calculations of polarons, the polaron level is not shifted."},"noncolin":{"type":"boolean","default":false,"description":"if .true. the program will perform a noncollinear calculation."},"ecfixed":{"type":"number","default":0},"qcutz":{"type":"number","default":0},"q2sigma":{"type":"number","default":0.1},"input_dft":{"type":"string","description":"Exchange-correlation functional: eg 'PBE', 'BLYP' etc See Modules/funct.f90 for allowed values. Overrides the value read from pseudopotential files. Use with care and if you know what you are doing!"},"ace":{"type":"boolean","default":true,"description":"Use Adaptively Compressed Exchange operator as in Lin Lin, J. Chem. Theory Comput. 2016, 12, 2242--2249, doi:10.1021/acs.jctc.6b00092"},"exx_fraction":{"type":"number","description":"Fraction of EXX for hybrid functional calculations. In the case of input_dft='PBE0', the default value is 0.25, while for input_dft='B3LYP' the exx_fraction default value is 0.20."},"screening_parameter":{"type":"number","default":0.106,"description":"screening_parameter for HSE like hybrid functionals."},"exxdiv_treatment":{"type":"string","default":"gygi-baldereschi","enum":["gygi-baldereschi","vcut_spherical","vcut_ws","none"]},"x_gamma_extrapolation":{"type":"boolean","default":true,"description":"Specific for EXX. If .true., extrapolate the G=0 term of the potential"},"ecutvcut":{"type":"number","description":"Reciprocal space cutoff for correcting Coulomb potential divergencies at small q vectors."},"nqx1":{"type":"integer","default":0,"description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx2":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"nqx3":{"type":"integer","description":"Three-dimensional mesh for q (k1-k2) sampling of the Fock operator (EXX). Can be smaller than the number of k-points."},"localization_thr":{"type":"number","default":0,"description":"Overlap threshold over which the exchange integral over a pair of localized orbitals is included in the evaluation of EXX operator. Any value greater than 0.0 triggers the SCDM localization and the evaluation on EXX using the localized orbitals. Very small value of the threshold should yield the same result as the default EXX evaluation"},"Hubbard_occ":{"type":"array","items":{"type":"array","items":[{"type":"integer","minimum":1},{"type":"integer","minimum":1,"maximum":3},{"type":"number"}],"minItems":3,"maxItems":3}},"Hubbard_alpha":{"type":"array","items":{"type":"number","default":0}},"Hubbard_beta":{"type":"array","items":{"type":"number","default":0}},"starting_ns_eigenvalue":{"type":"array","items":{"type":"array","items":{"type":"array","items":{"type":"number"}}}},"dmft":{"type":"boolean","default":false,"description":"If true, nscf calculation will exit in restart mode, scf calculation will restart from there if DMFT updates are provided as hdf5 archive. Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types."},"angle2":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only."},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","items":{"type":"number","default":0},"maxItems":3,"minItems":3},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}},"required":["ibrav","nat","ntyp","ecutwfc"]},{"$id":"3pse/file/applications/espresso/7.2/pw.x","$schema":"http://json-schema.org/draft-07/schema#","title":"pwx main schema","additionalProperties":false,"type":"object","properties":{"&CONTROL":{"$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. 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If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["subworkflow"]}}}],"discriminator":{"propertyName":"type"},"required":["type"]}}},"required":["units","subworkflows"]}]''') \ No newline at end of file diff --git a/src/py/mat3ra/esse/models/__init__.py b/src/py/mat3ra/esse/models/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/__init__.py +++ b/src/py/mat3ra/esse/models/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/core/__init__.py b/src/py/mat3ra/esse/models/core/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/core/__init__.py +++ b/src/py/mat3ra/esse/models/core/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/core/abstract/2d_data.py b/src/py/mat3ra/esse/models/core/abstract/2d_data.py index 66774b0a4..263e0a76c 100644 --- a/src/py/mat3ra/esse/models/core/abstract/2d_data.py +++ b/src/py/mat3ra/esse/models/core/abstract/2d_data.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/abstract/2d_data.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/abstract/2d_plot.py b/src/py/mat3ra/esse/models/core/abstract/2d_plot.py index d85225725..aa297478e 100644 --- a/src/py/mat3ra/esse/models/core/abstract/2d_plot.py +++ b/src/py/mat3ra/esse/models/core/abstract/2d_plot.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/abstract/2d_plot.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/abstract/3d_grid.py b/src/py/mat3ra/esse/models/core/abstract/3d_grid.py index 8195976b8..2c2b72e3f 100644 --- a/src/py/mat3ra/esse/models/core/abstract/3d_grid.py +++ b/src/py/mat3ra/esse/models/core/abstract/3d_grid.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/abstract/3d_grid.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/abstract/3d_tensor.py b/src/py/mat3ra/esse/models/core/abstract/3d_tensor.py index 00bcc9acd..8032606a2 100644 --- a/src/py/mat3ra/esse/models/core/abstract/3d_tensor.py +++ b/src/py/mat3ra/esse/models/core/abstract/3d_tensor.py @@ -1,16 +1,16 @@ # generated by datamodel-codegen: # filename: core/abstract/3d_tensor.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations -from typing import Any, List +from typing import List from pydantic import Field, RootModel -class ArrayOf3NumberElementsSchema(RootModel[List[Any]]): - root: List[Any] = Field(..., title="array of 3 number elements schema") +class ArrayOf3NumberElementsSchema(RootModel[List[float]]): + root: List[float] = Field(..., title="array of 3 number elements schema") class Field3DimensionalTensorSchema(RootModel[List[ArrayOf3NumberElementsSchema]]): diff --git a/src/py/mat3ra/esse/models/core/abstract/3d_vector_basis.py b/src/py/mat3ra/esse/models/core/abstract/3d_vector_basis.py index 278df3bf4..7146bb68f 100644 --- a/src/py/mat3ra/esse/models/core/abstract/3d_vector_basis.py +++ b/src/py/mat3ra/esse/models/core/abstract/3d_vector_basis.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/abstract/3d_vector_basis.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/abstract/__init__.py b/src/py/mat3ra/esse/models/core/abstract/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/core/abstract/__init__.py +++ b/src/py/mat3ra/esse/models/core/abstract/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/core/abstract/point.py b/src/py/mat3ra/esse/models/core/abstract/point.py index bfc23aaf2..9d2d53879 100644 --- a/src/py/mat3ra/esse/models/core/abstract/point.py +++ b/src/py/mat3ra/esse/models/core/abstract/point.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/abstract/point.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/abstract/vector.py b/src/py/mat3ra/esse/models/core/abstract/vector.py index 0ccc7b62c..0c17cfea0 100644 --- a/src/py/mat3ra/esse/models/core/abstract/vector.py +++ b/src/py/mat3ra/esse/models/core/abstract/vector.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/abstract/vector.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/1d_data_series.py b/src/py/mat3ra/esse/models/core/primitive/1d_data_series.py index 34d4bdfc1..486076bc0 100644 --- a/src/py/mat3ra/esse/models/core/primitive/1d_data_series.py +++ b/src/py/mat3ra/esse/models/core/primitive/1d_data_series.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/1d_data_series.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/3d_lattice.py b/src/py/mat3ra/esse/models/core/primitive/3d_lattice.py index 39272bd42..00fa9efcc 100644 --- a/src/py/mat3ra/esse/models/core/primitive/3d_lattice.py +++ b/src/py/mat3ra/esse/models/core/primitive/3d_lattice.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/3d_lattice.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/__init__.py b/src/py/mat3ra/esse/models/core/primitive/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/core/primitive/__init__.py +++ b/src/py/mat3ra/esse/models/core/primitive/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/core/primitive/array_of_3_booleans.py b/src/py/mat3ra/esse/models/core/primitive/array_of_3_booleans.py index 5fbc5c1c2..de610f0be 100644 --- a/src/py/mat3ra/esse/models/core/primitive/array_of_3_booleans.py +++ b/src/py/mat3ra/esse/models/core/primitive/array_of_3_booleans.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/array_of_3_booleans.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/array_of_3_numbers.py b/src/py/mat3ra/esse/models/core/primitive/array_of_3_numbers.py index 22791733e..b9ce79f35 100644 --- a/src/py/mat3ra/esse/models/core/primitive/array_of_3_numbers.py +++ b/src/py/mat3ra/esse/models/core/primitive/array_of_3_numbers.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/array_of_3_numbers.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/array_of_ids.py b/src/py/mat3ra/esse/models/core/primitive/array_of_ids.py index 1c8fbf672..4d46e5040 100644 --- a/src/py/mat3ra/esse/models/core/primitive/array_of_ids.py +++ b/src/py/mat3ra/esse/models/core/primitive/array_of_ids.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/array_of_ids.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/array_of_strings.py b/src/py/mat3ra/esse/models/core/primitive/array_of_strings.py index e317b42a2..83b5c082a 100644 --- a/src/py/mat3ra/esse/models/core/primitive/array_of_strings.py +++ b/src/py/mat3ra/esse/models/core/primitive/array_of_strings.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/array_of_strings.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/axis.py b/src/py/mat3ra/esse/models/core/primitive/axis.py index 9e283f99d..b350dd7de 100644 --- a/src/py/mat3ra/esse/models/core/primitive/axis.py +++ b/src/py/mat3ra/esse/models/core/primitive/axis.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/axis.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/group_info.py b/src/py/mat3ra/esse/models/core/primitive/group_info.py index 0b1e30229..a198c076c 100644 --- a/src/py/mat3ra/esse/models/core/primitive/group_info.py +++ b/src/py/mat3ra/esse/models/core/primitive/group_info.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/group_info.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/integer_one_or_zero.py b/src/py/mat3ra/esse/models/core/primitive/integer_one_or_zero.py index 065e95692..a53eed252 100644 --- a/src/py/mat3ra/esse/models/core/primitive/integer_one_or_zero.py +++ b/src/py/mat3ra/esse/models/core/primitive/integer_one_or_zero.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/integer_one_or_zero.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/linked_list/__init__.py b/src/py/mat3ra/esse/models/core/primitive/linked_list/__init__.py index ddf5ebc43..4b5c4159e 100644 --- a/src/py/mat3ra/esse/models/core/primitive/linked_list/__init__.py +++ b/src/py/mat3ra/esse/models/core/primitive/linked_list/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/linked_list.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/linked_list/base_node.py b/src/py/mat3ra/esse/models/core/primitive/linked_list/base_node.py index 14b59e936..e92b2992e 100644 --- a/src/py/mat3ra/esse/models/core/primitive/linked_list/base_node.py +++ b/src/py/mat3ra/esse/models/core/primitive/linked_list/base_node.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/linked_list/base_node.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/linked_list/named_node.py b/src/py/mat3ra/esse/models/core/primitive/linked_list/named_node.py index 1c214e903..c7023fbf8 100644 --- a/src/py/mat3ra/esse/models/core/primitive/linked_list/named_node.py +++ b/src/py/mat3ra/esse/models/core/primitive/linked_list/named_node.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/linked_list/named_node.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/linked_list/named_node_in_group.py b/src/py/mat3ra/esse/models/core/primitive/linked_list/named_node_in_group.py index bf24b1f0f..5fb1fc3ed 100644 --- a/src/py/mat3ra/esse/models/core/primitive/linked_list/named_node_in_group.py +++ b/src/py/mat3ra/esse/models/core/primitive/linked_list/named_node_in_group.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/linked_list/named_node_in_group.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/linked_list/node_with_type.py b/src/py/mat3ra/esse/models/core/primitive/linked_list/node_with_type.py index de440efd3..23d4a0605 100644 --- a/src/py/mat3ra/esse/models/core/primitive/linked_list/node_with_type.py +++ b/src/py/mat3ra/esse/models/core/primitive/linked_list/node_with_type.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/linked_list/node_with_type.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/scalar.py b/src/py/mat3ra/esse/models/core/primitive/scalar.py index 9e8c72cf0..d7cfa048b 100644 --- a/src/py/mat3ra/esse/models/core/primitive/scalar.py +++ b/src/py/mat3ra/esse/models/core/primitive/scalar.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/scalar.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/slugified_entry.py b/src/py/mat3ra/esse/models/core/primitive/slugified_entry.py index 6792f08c9..f52dc3b96 100644 --- a/src/py/mat3ra/esse/models/core/primitive/slugified_entry.py +++ b/src/py/mat3ra/esse/models/core/primitive/slugified_entry.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/slugified_entry.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/slugified_entry_or_slug.py b/src/py/mat3ra/esse/models/core/primitive/slugified_entry_or_slug.py index 1ab207d1c..bf88489c2 100644 --- a/src/py/mat3ra/esse/models/core/primitive/slugified_entry_or_slug.py +++ b/src/py/mat3ra/esse/models/core/primitive/slugified_entry_or_slug.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/slugified_entry_or_slug.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/primitive/string.py b/src/py/mat3ra/esse/models/core/primitive/string.py index faa1ea880..a6918585c 100644 --- a/src/py/mat3ra/esse/models/core/primitive/string.py +++ b/src/py/mat3ra/esse/models/core/primitive/string.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/primitive/string.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reference/__init__.py b/src/py/mat3ra/esse/models/core/reference/__init__.py index 7bbb97c20..149e79c60 100644 --- a/src/py/mat3ra/esse/models/core/reference/__init__.py +++ b/src/py/mat3ra/esse/models/core/reference/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reference.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reference/exabyte.py b/src/py/mat3ra/esse/models/core/reference/exabyte.py index 07f235519..7b5bbd917 100644 --- a/src/py/mat3ra/esse/models/core/reference/exabyte.py +++ b/src/py/mat3ra/esse/models/core/reference/exabyte.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reference/exabyte.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reference/experiment/__init__.py b/src/py/mat3ra/esse/models/core/reference/experiment/__init__.py index 4c758d4b2..8aaa16fce 100644 --- a/src/py/mat3ra/esse/models/core/reference/experiment/__init__.py +++ b/src/py/mat3ra/esse/models/core/reference/experiment/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reference/experiment.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reference/experiment/condition.py b/src/py/mat3ra/esse/models/core/reference/experiment/condition.py index 7b433e10c..9d7ee64f5 100644 --- a/src/py/mat3ra/esse/models/core/reference/experiment/condition.py +++ b/src/py/mat3ra/esse/models/core/reference/experiment/condition.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reference/experiment/condition.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reference/experiment/location.py b/src/py/mat3ra/esse/models/core/reference/experiment/location.py index 639a0e8dd..b3c4ef4c8 100644 --- a/src/py/mat3ra/esse/models/core/reference/experiment/location.py +++ b/src/py/mat3ra/esse/models/core/reference/experiment/location.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reference/experiment/location.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reference/literature/__init__.py b/src/py/mat3ra/esse/models/core/reference/literature/__init__.py index ca1ffe734..31e199747 100644 --- a/src/py/mat3ra/esse/models/core/reference/literature/__init__.py +++ b/src/py/mat3ra/esse/models/core/reference/literature/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reference/literature.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reference/literature/name.py b/src/py/mat3ra/esse/models/core/reference/literature/name.py index bb6722d13..b379aed21 100644 --- a/src/py/mat3ra/esse/models/core/reference/literature/name.py +++ b/src/py/mat3ra/esse/models/core/reference/literature/name.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reference/literature/name.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reference/literature/pages.py b/src/py/mat3ra/esse/models/core/reference/literature/pages.py index 0db8b5519..8b2af0132 100644 --- a/src/py/mat3ra/esse/models/core/reference/literature/pages.py +++ b/src/py/mat3ra/esse/models/core/reference/literature/pages.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reference/literature/pages.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reference/modeling/__init__.py b/src/py/mat3ra/esse/models/core/reference/modeling/__init__.py index 37752fc2c..61f0bf544 100644 --- a/src/py/mat3ra/esse/models/core/reference/modeling/__init__.py +++ b/src/py/mat3ra/esse/models/core/reference/modeling/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reference/modeling.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reference/modeling/exabyte.py b/src/py/mat3ra/esse/models/core/reference/modeling/exabyte.py index b046c2870..6b5cc78e6 100644 --- a/src/py/mat3ra/esse/models/core/reference/modeling/exabyte.py +++ b/src/py/mat3ra/esse/models/core/reference/modeling/exabyte.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reference/modeling/exabyte.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/__init__.py b/src/py/mat3ra/esse/models/core/reusable/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/core/reusable/__init__.py +++ b/src/py/mat3ra/esse/models/core/reusable/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/core/reusable/atomic_data/__init__.py b/src/py/mat3ra/esse/models/core/reusable/atomic_data/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/core/reusable/atomic_data/__init__.py +++ b/src/py/mat3ra/esse/models/core/reusable/atomic_data/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/core/reusable/atomic_data/per_orbital.py b/src/py/mat3ra/esse/models/core/reusable/atomic_data/per_orbital.py index 63af2e3ca..c5f6ba1e6 100644 --- a/src/py/mat3ra/esse/models/core/reusable/atomic_data/per_orbital.py +++ b/src/py/mat3ra/esse/models/core/reusable/atomic_data/per_orbital.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/atomic_data/per_orbital.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/atomic_data/per_orbital_pair.py b/src/py/mat3ra/esse/models/core/reusable/atomic_data/per_orbital_pair.py index 4f49c7cf5..5f5039e0b 100644 --- a/src/py/mat3ra/esse/models/core/reusable/atomic_data/per_orbital_pair.py +++ b/src/py/mat3ra/esse/models/core/reusable/atomic_data/per_orbital_pair.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/atomic_data/per_orbital_pair.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/atomic_data/value_number.py b/src/py/mat3ra/esse/models/core/reusable/atomic_data/value_number.py index 9890836e2..59599c944 100644 --- a/src/py/mat3ra/esse/models/core/reusable/atomic_data/value_number.py +++ b/src/py/mat3ra/esse/models/core/reusable/atomic_data/value_number.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/atomic_data/value_number.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/atomic_data/value_string.py b/src/py/mat3ra/esse/models/core/reusable/atomic_data/value_string.py index 3d638e51e..2f4abe755 100644 --- a/src/py/mat3ra/esse/models/core/reusable/atomic_data/value_string.py +++ b/src/py/mat3ra/esse/models/core/reusable/atomic_data/value_string.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/atomic_data/value_string.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/atomic_data_per_orbital_numeric.py b/src/py/mat3ra/esse/models/core/reusable/atomic_data_per_orbital_numeric.py index c15804b1d..50a715620 100644 --- a/src/py/mat3ra/esse/models/core/reusable/atomic_data_per_orbital_numeric.py +++ b/src/py/mat3ra/esse/models/core/reusable/atomic_data_per_orbital_numeric.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/atomic_data_per_orbital_numeric.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/atomic_data_per_orbital_pair_numeric.py b/src/py/mat3ra/esse/models/core/reusable/atomic_data_per_orbital_pair_numeric.py index f10a44d8e..af526f898 100644 --- a/src/py/mat3ra/esse/models/core/reusable/atomic_data_per_orbital_pair_numeric.py +++ b/src/py/mat3ra/esse/models/core/reusable/atomic_data_per_orbital_pair_numeric.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/atomic_data_per_orbital_pair_numeric.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/atomic_orbital.py b/src/py/mat3ra/esse/models/core/reusable/atomic_orbital.py index f1c3b70d0..675dd76ed 100644 --- a/src/py/mat3ra/esse/models/core/reusable/atomic_orbital.py +++ b/src/py/mat3ra/esse/models/core/reusable/atomic_orbital.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/atomic_orbital.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/atomic_scalars.py b/src/py/mat3ra/esse/models/core/reusable/atomic_scalars.py index ecc58ec9c..e31b18e86 100644 --- a/src/py/mat3ra/esse/models/core/reusable/atomic_scalars.py +++ b/src/py/mat3ra/esse/models/core/reusable/atomic_scalars.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/atomic_scalars.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/atomic_strings.py b/src/py/mat3ra/esse/models/core/reusable/atomic_strings.py index 47fe23c80..c8569476f 100644 --- a/src/py/mat3ra/esse/models/core/reusable/atomic_strings.py +++ b/src/py/mat3ra/esse/models/core/reusable/atomic_strings.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/atomic_strings.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/atomic_vectors.py b/src/py/mat3ra/esse/models/core/reusable/atomic_vectors.py index 12762b29c..75b5ed777 100644 --- a/src/py/mat3ra/esse/models/core/reusable/atomic_vectors.py +++ b/src/py/mat3ra/esse/models/core/reusable/atomic_vectors.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/atomic_vectors.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/band_gap.py b/src/py/mat3ra/esse/models/core/reusable/band_gap.py index ca569de96..7fed5e287 100644 --- a/src/py/mat3ra/esse/models/core/reusable/band_gap.py +++ b/src/py/mat3ra/esse/models/core/reusable/band_gap.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/band_gap.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/categories.py b/src/py/mat3ra/esse/models/core/reusable/categories.py index a574df44a..98d07fe20 100644 --- a/src/py/mat3ra/esse/models/core/reusable/categories.py +++ b/src/py/mat3ra/esse/models/core/reusable/categories.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/categories.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/category_path.py b/src/py/mat3ra/esse/models/core/reusable/category_path.py index 5f823099b..dcbf3e2f5 100644 --- a/src/py/mat3ra/esse/models/core/reusable/category_path.py +++ b/src/py/mat3ra/esse/models/core/reusable/category_path.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/category_path.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/dielectric_tensor_component.py b/src/py/mat3ra/esse/models/core/reusable/dielectric_tensor_component.py index a64e51400..c1df2a5bb 100644 --- a/src/py/mat3ra/esse/models/core/reusable/dielectric_tensor_component.py +++ b/src/py/mat3ra/esse/models/core/reusable/dielectric_tensor_component.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/dielectric_tensor_component.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/energy.py b/src/py/mat3ra/esse/models/core/reusable/energy.py index c41f33f31..70ebe9e6e 100644 --- a/src/py/mat3ra/esse/models/core/reusable/energy.py +++ b/src/py/mat3ra/esse/models/core/reusable/energy.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/energy.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/file_metadata.py b/src/py/mat3ra/esse/models/core/reusable/file_metadata.py index 6f3fd840c..5165e091e 100644 --- a/src/py/mat3ra/esse/models/core/reusable/file_metadata.py +++ b/src/py/mat3ra/esse/models/core/reusable/file_metadata.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/file_metadata.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/frequency_function_matrix.py b/src/py/mat3ra/esse/models/core/reusable/frequency_function_matrix.py index 79045a246..c0c0f5669 100644 --- a/src/py/mat3ra/esse/models/core/reusable/frequency_function_matrix.py +++ b/src/py/mat3ra/esse/models/core/reusable/frequency_function_matrix.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/frequency_function_matrix.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/core/reusable/object_storage_container_data.py b/src/py/mat3ra/esse/models/core/reusable/object_storage_container_data.py index 81c296e5c..eae127164 100644 --- a/src/py/mat3ra/esse/models/core/reusable/object_storage_container_data.py +++ b/src/py/mat3ra/esse/models/core/reusable/object_storage_container_data.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: core/reusable/object_storage_container_data.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/definitions/__init__.py b/src/py/mat3ra/esse/models/definitions/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/definitions/__init__.py +++ b/src/py/mat3ra/esse/models/definitions/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/definitions/units.py b/src/py/mat3ra/esse/models/definitions/units.py index ce54e8d6f..3bdb71d15 100644 --- a/src/py/mat3ra/esse/models/definitions/units.py +++ b/src/py/mat3ra/esse/models/definitions/units.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: definitions/units.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/element.py b/src/py/mat3ra/esse/models/element.py index 3591614bf..b833ca9f2 100644 --- a/src/py/mat3ra/esse/models/element.py +++ b/src/py/mat3ra/esse/models/element.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: element.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/in_memory_entity/__init__.py b/src/py/mat3ra/esse/models/in_memory_entity/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/in_memory_entity/__init__.py +++ b/src/py/mat3ra/esse/models/in_memory_entity/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/in_memory_entity/base.py b/src/py/mat3ra/esse/models/in_memory_entity/base.py index 6c35528fe..2ca2599fa 100644 --- a/src/py/mat3ra/esse/models/in_memory_entity/base.py +++ b/src/py/mat3ra/esse/models/in_memory_entity/base.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: in_memory_entity/base.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/in_memory_entity/defaultable.py b/src/py/mat3ra/esse/models/in_memory_entity/defaultable.py index 8c697a18c..9cd4b5ddf 100644 --- a/src/py/mat3ra/esse/models/in_memory_entity/defaultable.py +++ b/src/py/mat3ra/esse/models/in_memory_entity/defaultable.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: in_memory_entity/defaultable.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/in_memory_entity/named.py b/src/py/mat3ra/esse/models/in_memory_entity/named.py index c54dd0a0d..37b847354 100644 --- a/src/py/mat3ra/esse/models/in_memory_entity/named.py +++ b/src/py/mat3ra/esse/models/in_memory_entity/named.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: in_memory_entity/named.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/in_memory_entity/named_defaultable.py b/src/py/mat3ra/esse/models/in_memory_entity/named_defaultable.py index c9779bbc1..5a782a66d 100644 --- a/src/py/mat3ra/esse/models/in_memory_entity/named_defaultable.py +++ b/src/py/mat3ra/esse/models/in_memory_entity/named_defaultable.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: in_memory_entity/named_defaultable.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/in_memory_entity/named_defaultable_has_metadata.py b/src/py/mat3ra/esse/models/in_memory_entity/named_defaultable_has_metadata.py index d29634a9e..bcb23edae 100644 --- a/src/py/mat3ra/esse/models/in_memory_entity/named_defaultable_has_metadata.py +++ b/src/py/mat3ra/esse/models/in_memory_entity/named_defaultable_has_metadata.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: in_memory_entity/named_defaultable_has_metadata.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py b/src/py/mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py index 7283e61ca..a28f948d8 100644 --- a/src/py/mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py +++ b/src/py/mat3ra/esse/models/in_memory_entity/named_defaultable_runtime_items.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: in_memory_entity/named_defaultable_runtime_items.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/job/__init__.py b/src/py/mat3ra/esse/models/job/__init__.py index ef00a7942..826705416 100644 --- a/src/py/mat3ra/esse/models/job/__init__.py +++ b/src/py/mat3ra/esse/models/job/__init__.py @@ -1,14 +1,13 @@ # generated by datamodel-codegen: # filename: job.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations from enum import Enum -from typing import Any, Dict, List, Optional, Union +from typing import Any, Dict, List, Literal, Optional, Union from pydantic import BaseModel, ConfigDict, Field, RootModel, conint -from typing_extensions import Literal class Type(Enum): diff --git a/src/py/mat3ra/esse/models/job/base.py b/src/py/mat3ra/esse/models/job/base.py index 937ae16a0..4a8eaa208 100644 --- a/src/py/mat3ra/esse/models/job/base.py +++ b/src/py/mat3ra/esse/models/job/base.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: job/base.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/job/compute.py b/src/py/mat3ra/esse/models/job/compute.py index cb79abc01..4e7bbbcdc 100644 --- a/src/py/mat3ra/esse/models/job/compute.py +++ b/src/py/mat3ra/esse/models/job/compute.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: job/compute.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/material/__init__.py b/src/py/mat3ra/esse/models/material/__init__.py index 36e30089a..632998f87 100644 --- a/src/py/mat3ra/esse/models/material/__init__.py +++ b/src/py/mat3ra/esse/models/material/__init__.py @@ -1,14 +1,13 @@ # generated by datamodel-codegen: # filename: material.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations from enum import Enum -from typing import Any, Dict, List, Optional, Union +from typing import Any, Dict, List, Literal, Optional, Union from pydantic import BaseModel, Field, RootModel, confloat -from typing_extensions import Literal class AtomicElements(BaseModel): diff --git a/src/py/mat3ra/esse/models/material/conventional.py b/src/py/mat3ra/esse/models/material/conventional.py index b864a68f3..80c7fe83c 100644 --- a/src/py/mat3ra/esse/models/material/conventional.py +++ b/src/py/mat3ra/esse/models/material/conventional.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: material/conventional.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/method/__init__.py b/src/py/mat3ra/esse/models/method/__init__.py index 699a2ece9..b37b60234 100644 --- a/src/py/mat3ra/esse/models/method/__init__.py +++ b/src/py/mat3ra/esse/models/method/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: method.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/method/categorized_method.py b/src/py/mat3ra/esse/models/method/categorized_method.py index 3b69e646d..1a900c8f0 100644 --- a/src/py/mat3ra/esse/models/method/categorized_method.py +++ b/src/py/mat3ra/esse/models/method/categorized_method.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: method/categorized_method.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/method/method_parameters.py b/src/py/mat3ra/esse/models/method/method_parameters.py index d82fa5f8a..f1fc8b3aa 100644 --- a/src/py/mat3ra/esse/models/method/method_parameters.py +++ b/src/py/mat3ra/esse/models/method/method_parameters.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: method/method_parameters.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/method/unit_method.py b/src/py/mat3ra/esse/models/method/unit_method.py index d0c06174c..6cd20eabf 100644 --- a/src/py/mat3ra/esse/models/method/unit_method.py +++ b/src/py/mat3ra/esse/models/method/unit_method.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: method/unit_method.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/diff/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/diff/__init__.py index 90814512c..fcebd8c98 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/diff/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/diff/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/diff.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/diff/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/diff/enum_options.py index 8ae4bf576..8059cd8ba 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/diff/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/diff/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/diff/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/diff/fd.py b/src/py/mat3ra/esse/models/methods_category/mathematical/diff/fd.py index 8563d7582..8a3e4620a 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/diff/fd.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/diff/fd.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/diff/fd.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/__init__.py index 33b7e4f5f..2ee964c72 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/discr.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/enum_options.py index eb462c05c..cf92cfc6e 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/discr/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/__init__.py index 67c7b80ef..9820b7e4a 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/discr/mesh.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/enum_options.py index 01e145b2e..ef09e8403 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/discr/mesh/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/hybrid.py b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/hybrid.py index 788ddc1ac..33d2398d1 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/hybrid.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/hybrid.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/discr/mesh/hybrid.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/nstruct.py b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/nstruct.py index 467f0dcc2..9b58baeaa 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/nstruct.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/nstruct.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/discr/mesh/nstruct.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/__init__.py index e25697a67..05e3b6954 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/discr/mesh/struct.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/cartesian.py b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/cartesian.py index 475215f6d..55d4c63c3 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/cartesian.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/cartesian.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/discr/mesh/struct/cartesian.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/enum_options.py index c27e4d89b..1068e8a9f 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/discr/mesh/struct/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/discr/mesh/struct/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/enum_options.py index 7616b11e9..3f1016ef3 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/__init__.py index f164e518c..83ac6a52b 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/fapprx.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/basisexp.py b/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/basisexp.py index 0cbf12774..a7fb3c850 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/basisexp.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/basisexp.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/fapprx/basisexp.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/enum_options.py index f645309fa..be8870cec 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/fapprx/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/__init__.py index 7ae8071b8..06c4e8a8f 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/fapprx/ipol.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/enum_options.py index 2ae89a260..fae19c1a0 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/fapprx/ipol/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/lin.py b/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/lin.py index f6839b26f..b52dd7227 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/lin.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/lin.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/fapprx/ipol/lin.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/poly.py b/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/poly.py index 442e8505a..582570b8e 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/poly.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/poly.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/fapprx/ipol/poly.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/spline.py b/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/spline.py index db9d153f8..6e72c1192 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/spline.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/fapprx/ipol/spline.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/fapprx/ipol/spline.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/__init__.py index c97931e90..7771a1329 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/intgr.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/analytic/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/analytic/__init__.py index 338a87a2f..ccdfd957a 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/analytic/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/analytic/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/intgr/analytic.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/analytic/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/analytic/enum_options.py index f33c0d4af..c3f7955b0 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/analytic/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/analytic/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/intgr/analytic/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/analytic/volume.py b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/analytic/volume.py index 420567a99..970305e79 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/analytic/volume.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/analytic/volume.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/intgr/analytic/volume.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/__init__.py index 5153172da..7e30d3087 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/intgr/diffeq.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/enum_options.py index 6e13ce0e0..fcceefa55 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/intgr/diffeq/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order1.py b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order1.py index 74630111f..8ab00e54b 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order1.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order1.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/intgr/diffeq/order1.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order2.py b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order2.py index b77a02034..b6d44db5e 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order2.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/diffeq/order2.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/intgr/diffeq/order2.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/enum_options.py index 8613a1446..5a0ffc70f 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/intgr/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/numquad/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/numquad/__init__.py index 231715140..e63c09dee 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/numquad/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/numquad/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/intgr/numquad.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/numquad/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/numquad/enum_options.py index 082bf8215..71956208e 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/numquad/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/numquad/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/intgr/numquad/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/numquad/gauss.py b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/numquad/gauss.py index 992c106cd..03ba274c5 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/numquad/gauss.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/numquad/gauss.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/intgr/numquad/gauss.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/numquad/newcot.py b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/numquad/newcot.py index b3d5d22b1..8b4b7e641 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/numquad/newcot.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/numquad/newcot.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/intgr/numquad/newcot.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/transf/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/transf/__init__.py index 5a00dd319..ff40ffb6c 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/transf/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/transf/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/intgr/transf.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/transf/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/transf/enum_options.py index fb0733ef4..8beae8d10 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/transf/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/transf/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/intgr/transf/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/transf/fourier.py b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/transf/fourier.py index d6bd9f296..270412791 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/transf/fourier.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/intgr/transf/fourier.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/intgr/transf/fourier.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/__init__.py index dab0aab43..9ec784528 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/linalg.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/dcomp.py b/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/dcomp.py index d4c6bb9cf..11c40b329 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/dcomp.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/dcomp.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/linalg/dcomp.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/diag/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/diag/__init__.py index 6908a98bc..2b6a7d4ea 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/diag/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/diag/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/linalg/diag.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/diag/davidson.py b/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/diag/davidson.py index 3a9c1cb9b..d1e3274bf 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/diag/davidson.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/diag/davidson.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/linalg/diag/davidson.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/diag/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/diag/enum_options.py index 79cafbdf0..5a34e1206 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/diag/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/diag/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/linalg/diag/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/enum_options.py index 6c0fcd463..6debbede7 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/linalg/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/lintra.py b/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/lintra.py index ec899d491..3cf85a831 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/lintra.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/lintra.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/linalg/lintra.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/matf.py b/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/matf.py index 1afbfff2c..cf9af2ac7 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/matf.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/linalg/matf.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/linalg/matf.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/__init__.py index d7f5a926a..5a8be2440 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/__init__.py index b930c73fa..832329dc0 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/diff.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/bracket.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/bracket.py index 71aa83fbc..9ddbf993e 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/bracket.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/bracket.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/diff/bracket.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/enum_options.py index cd634c076..44c589b97 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/diff/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/local.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/local.py index 4d9497d47..edf2bf925 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/local.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/local.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/diff/local.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/order1.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/order1.py index ad08837cb..a1b8cdb9f 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/order1.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/order1.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/diff/order1.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/order2.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/order2.py index be747abc6..ca6287df9 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/order2.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/order2.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/diff/order2.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/__init__.py index df12b0b17..b075bf3e3 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/diff/ordern.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/cg.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/cg.py index beb46118f..8149ef95d 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/cg.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/cg.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/diff/ordern/cg.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/enum_options.py index 372a8318b..f01e32ee4 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/diff/ordern/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/diff/ordern/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/enum_options.py index 74f90b0e2..9d4f84f8c 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/__init__.py index 7367b088a..9eff49b70 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/ndiff.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/direct.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/direct.py index f8971eebc..1a9967879 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/direct.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/direct.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/ndiff/direct.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/enum_options.py index 9633eafe3..408baa006 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/ndiff/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/pop.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/pop.py index b84a1c3b7..34375ab84 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/pop.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/pop.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/ndiff/pop.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/stoch.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/stoch.py index 223a18d64..49e74542e 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/stoch.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/ndiff/stoch.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/ndiff/stoch.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/root/__init__.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/root/__init__.py index 0b1fd6906..23006e07d 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/root/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/root/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/root.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/root/bracket.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/root/bracket.py index 1ddf20da8..657452d5d 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/root/bracket.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/root/bracket.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/root/bracket.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/root/enum_options.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/root/enum_options.py index 9f781abf1..c997493d0 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/root/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/root/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/root/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/root/iter.py b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/root/iter.py index 1e5062905..ccb40ec36 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/opt/root/iter.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/opt/root/iter.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/opt/root/iter.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/mathematical/regression.py b/src/py/mat3ra/esse/models/methods_category/mathematical/regression.py index b7310ca42..95af62ade 100644 --- a/src/py/mat3ra/esse/models/methods_category/mathematical/regression.py +++ b/src/py/mat3ra/esse/models/methods_category/mathematical/regression.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/mathematical/regression.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/physical/__init__.py b/src/py/mat3ra/esse/models/methods_category/physical/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/methods_category/physical/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/physical/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/methods_category/physical/enum_options.py b/src/py/mat3ra/esse/models/methods_category/physical/enum_options.py index 843e8d6c5..64f296acf 100644 --- a/src/py/mat3ra/esse/models/methods_category/physical/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/physical/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/physical/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/physical/qm/__init__.py b/src/py/mat3ra/esse/models/methods_category/physical/qm/__init__.py index 2f7fe5e96..35a6649cd 100644 --- a/src/py/mat3ra/esse/models/methods_category/physical/qm/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/physical/qm/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/physical/qm.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/physical/qm/enum_options.py b/src/py/mat3ra/esse/models/methods_category/physical/qm/enum_options.py index 0f84111c6..401959002 100644 --- a/src/py/mat3ra/esse/models/methods_category/physical/qm/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/physical/qm/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/physical/qm/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/__init__.py b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/__init__.py index ffe04e39a..c4fcb01b5 100644 --- a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/physical/qm/wf.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/ao/__init__.py b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/ao/__init__.py index c36a1c348..4d5057298 100644 --- a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/ao/__init__.py +++ b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/ao/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/physical/qm/wf/ao.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/ao/dunning.py b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/ao/dunning.py index 8ca3d0c31..44196c131 100644 --- a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/ao/dunning.py +++ b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/ao/dunning.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/physical/qm/wf/ao/dunning.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/ao/other.py b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/ao/other.py index 6f6fc3917..88835b840 100644 --- a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/ao/other.py +++ b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/ao/other.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/physical/qm/wf/ao/other.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/ao/pople.py b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/ao/pople.py index 234070af3..3234217a8 100644 --- a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/ao/pople.py +++ b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/ao/pople.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/physical/qm/wf/ao/pople.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/enum_options.py b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/enum_options.py index 8bb2fcd9a..b4dbcfb30 100644 --- a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/physical/qm/wf/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/psp.py b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/psp.py index eeaa89200..de6c3f214 100644 --- a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/psp.py +++ b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/psp.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/physical/qm/wf/psp.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/pw.py b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/pw.py index 075386a81..f233577ea 100644 --- a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/pw.py +++ b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/pw.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/physical/qm/wf/pw.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/smearing.py b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/smearing.py index bbb16a5e5..67f377cd1 100644 --- a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/smearing.py +++ b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/smearing.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/physical/qm/wf/smearing.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/tetrahedron.py b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/tetrahedron.py index ba490ed11..6c116a570 100644 --- a/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/tetrahedron.py +++ b/src/py/mat3ra/esse/models/methods_category/physical/qm/wf/tetrahedron.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_category/physical/qm/wf/tetrahedron.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/legacy/__init__.py b/src/py/mat3ra/esse/models/methods_directory/legacy/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/methods_directory/legacy/__init__.py +++ b/src/py/mat3ra/esse/models/methods_directory/legacy/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/methods_directory/legacy/localorbital.py b/src/py/mat3ra/esse/models/methods_directory/legacy/localorbital.py index 47431ffe1..3f7dee21f 100644 --- a/src/py/mat3ra/esse/models/methods_directory/legacy/localorbital.py +++ b/src/py/mat3ra/esse/models/methods_directory/legacy/localorbital.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/legacy/localorbital.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/legacy/pseudopotential.py b/src/py/mat3ra/esse/models/methods_directory/legacy/pseudopotential.py index 417d5b1f7..98cf0ecc1 100644 --- a/src/py/mat3ra/esse/models/methods_directory/legacy/pseudopotential.py +++ b/src/py/mat3ra/esse/models/methods_directory/legacy/pseudopotential.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/legacy/pseudopotential.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/legacy/regression.py b/src/py/mat3ra/esse/models/methods_directory/legacy/regression.py index 5e4c653d4..922764c19 100644 --- a/src/py/mat3ra/esse/models/methods_directory/legacy/regression.py +++ b/src/py/mat3ra/esse/models/methods_directory/legacy/regression.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/legacy/regression.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/legacy/unknown.py b/src/py/mat3ra/esse/models/methods_directory/legacy/unknown.py index 55b9b0fa9..1f71028f1 100644 --- a/src/py/mat3ra/esse/models/methods_directory/legacy/unknown.py +++ b/src/py/mat3ra/esse/models/methods_directory/legacy/unknown.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/legacy/unknown.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/mathematical/__init__.py b/src/py/mat3ra/esse/models/methods_directory/mathematical/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/methods_directory/mathematical/__init__.py +++ b/src/py/mat3ra/esse/models/methods_directory/mathematical/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/methods_directory/mathematical/cg.py b/src/py/mat3ra/esse/models/methods_directory/mathematical/cg.py index c3a45e95d..cb24c6119 100644 --- a/src/py/mat3ra/esse/models/methods_directory/mathematical/cg.py +++ b/src/py/mat3ra/esse/models/methods_directory/mathematical/cg.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/mathematical/cg.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/mathematical/davidson.py b/src/py/mat3ra/esse/models/methods_directory/mathematical/davidson.py index 090d9e483..1a1c15bef 100644 --- a/src/py/mat3ra/esse/models/methods_directory/mathematical/davidson.py +++ b/src/py/mat3ra/esse/models/methods_directory/mathematical/davidson.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/mathematical/davidson.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/__init__.py b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/__init__.py index f17bde935..662d26590 100644 --- a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/__init__.py +++ b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/mathematical/regression.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/data.py b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/data.py index a8d8696b7..f79bb17bf 100644 --- a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/data.py +++ b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/data.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/mathematical/regression/data.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/dataset.py b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/dataset.py index f441bde65..9cb861156 100644 --- a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/dataset.py +++ b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/dataset.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/mathematical/regression/dataset.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/__init__.py b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/__init__.py +++ b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/data_per_property.py b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/data_per_property.py index 32c97c0fc..cfd7ebde3 100644 --- a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/data_per_property.py +++ b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/kernel_ridge/data_per_property.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/mathematical/regression/kernel_ridge/data_per_property.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/linear/__init__.py b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/linear/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/linear/__init__.py +++ b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/linear/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/linear/data_per_property.py b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/linear/data_per_property.py index df9a2a0d9..a46750533 100644 --- a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/linear/data_per_property.py +++ b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/linear/data_per_property.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/mathematical/regression/linear/data_per_property.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/per_feature_item.py b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/per_feature_item.py index 7dcc9243b..6560fcb27 100644 --- a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/per_feature_item.py +++ b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/per_feature_item.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/mathematical/regression/per_feature_item.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/precision.py b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/precision.py index ed2be143a..a1aa0a4ce 100644 --- a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/precision.py +++ b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/precision.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/mathematical/regression/precision.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/precision_per_property.py b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/precision_per_property.py index 323aaddb7..fde8883a5 100644 --- a/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/precision_per_property.py +++ b/src/py/mat3ra/esse/models/methods_directory/mathematical/regression/precision_per_property.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/mathematical/regression/precision_per_property.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/__init__.py b/src/py/mat3ra/esse/models/methods_directory/physical/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/methods_directory/physical/__init__.py +++ b/src/py/mat3ra/esse/models/methods_directory/physical/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/ao/__init__.py b/src/py/mat3ra/esse/models/methods_directory/physical/ao/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/methods_directory/physical/ao/__init__.py +++ b/src/py/mat3ra/esse/models/methods_directory/physical/ao/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/ao/dunning.py b/src/py/mat3ra/esse/models/methods_directory/physical/ao/dunning.py index 81e65a155..5a4660ab6 100644 --- a/src/py/mat3ra/esse/models/methods_directory/physical/ao/dunning.py +++ b/src/py/mat3ra/esse/models/methods_directory/physical/ao/dunning.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/physical/ao/dunning.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/ao/enum_options.py b/src/py/mat3ra/esse/models/methods_directory/physical/ao/enum_options.py index 6d20fd307..238618b2b 100644 --- a/src/py/mat3ra/esse/models/methods_directory/physical/ao/enum_options.py +++ b/src/py/mat3ra/esse/models/methods_directory/physical/ao/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/physical/ao/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/ao/other.py b/src/py/mat3ra/esse/models/methods_directory/physical/ao/other.py index 0d1b1904a..e17c85e53 100644 --- a/src/py/mat3ra/esse/models/methods_directory/physical/ao/other.py +++ b/src/py/mat3ra/esse/models/methods_directory/physical/ao/other.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/physical/ao/other.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/ao/pople.py b/src/py/mat3ra/esse/models/methods_directory/physical/ao/pople.py index 3df75d7f6..372471212 100644 --- a/src/py/mat3ra/esse/models/methods_directory/physical/ao/pople.py +++ b/src/py/mat3ra/esse/models/methods_directory/physical/ao/pople.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/physical/ao/pople.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/psp/__init__.py b/src/py/mat3ra/esse/models/methods_directory/physical/psp/__init__.py index a30d8bc4c..cd7477bcc 100644 --- a/src/py/mat3ra/esse/models/methods_directory/physical/psp/__init__.py +++ b/src/py/mat3ra/esse/models/methods_directory/physical/psp/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/physical/psp.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations @@ -106,6 +106,33 @@ class Name(Enum): pseudopotential = "pseudopotential" +class WfcCutoff(BaseModel): + default: Optional[float] = None + """ + Suggested default cutoff for wave function in Ry. + """ + precision: Optional[float] = None + """ + Suggested stringent cutoff for wave function in Ry. + """ + + +class RhoCutoff(BaseModel): + default: Optional[float] = None + """ + Suggested default cutoff for charge density in Ry. + """ + precision: Optional[float] = None + """ + Suggested stringent cutoff for charge density in Ry. + """ + + +class SuggestedCutoffs(BaseModel): + wfc_cutoff: Optional[WfcCutoff] = None + rho_cutoff: Optional[RhoCutoff] = None + + class FileDataItem(BaseModel): element: str """ @@ -145,6 +172,7 @@ class FileDataItem(BaseModel): """ name of the data category """ + suggestedCutoffs: Optional[SuggestedCutoffs] = None class Source(BaseModel): diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/psp/file.py b/src/py/mat3ra/esse/models/methods_directory/physical/psp/file.py index 57c38e271..7bc153110 100644 --- a/src/py/mat3ra/esse/models/methods_directory/physical/psp/file.py +++ b/src/py/mat3ra/esse/models/methods_directory/physical/psp/file.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/physical/psp/file.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations @@ -52,6 +52,33 @@ class Name(Enum): pseudopotential = "pseudopotential" +class WfcCutoff(BaseModel): + default: Optional[float] = None + """ + Suggested default cutoff for wave function in Ry. + """ + precision: Optional[float] = None + """ + Suggested stringent cutoff for wave function in Ry. + """ + + +class RhoCutoff(BaseModel): + default: Optional[float] = None + """ + Suggested default cutoff for charge density in Ry. + """ + precision: Optional[float] = None + """ + Suggested stringent cutoff for charge density in Ry. + """ + + +class SuggestedCutoffs(BaseModel): + wfc_cutoff: Optional[WfcCutoff] = None + rho_cutoff: Optional[RhoCutoff] = None + + class FileDataItem(BaseModel): element: str """ @@ -91,6 +118,7 @@ class FileDataItem(BaseModel): """ name of the data category """ + suggestedCutoffs: Optional[SuggestedCutoffs] = None class Source(BaseModel): diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py b/src/py/mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py index 6ec8b9865..4a0822662 100644 --- a/src/py/mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py +++ b/src/py/mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/physical/psp/file_data_item.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations @@ -48,6 +48,33 @@ class Name(Enum): pseudopotential = "pseudopotential" +class WfcCutoff(BaseModel): + default: Optional[float] = None + """ + Suggested default cutoff for wave function in Ry. + """ + precision: Optional[float] = None + """ + Suggested stringent cutoff for wave function in Ry. + """ + + +class RhoCutoff(BaseModel): + default: Optional[float] = None + """ + Suggested default cutoff for charge density in Ry. + """ + precision: Optional[float] = None + """ + Suggested stringent cutoff for charge density in Ry. + """ + + +class SuggestedCutoffs(BaseModel): + wfc_cutoff: Optional[WfcCutoff] = None + rho_cutoff: Optional[RhoCutoff] = None + + class FileDataItem(BaseModel): element: str """ @@ -87,3 +114,4 @@ class FileDataItem(BaseModel): """ name of the data category """ + suggestedCutoffs: Optional[SuggestedCutoffs] = None diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/pw.py b/src/py/mat3ra/esse/models/methods_directory/physical/pw.py index f16ea2d58..072fb8cc0 100644 --- a/src/py/mat3ra/esse/models/methods_directory/physical/pw.py +++ b/src/py/mat3ra/esse/models/methods_directory/physical/pw.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/physical/pw.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/smearing.py b/src/py/mat3ra/esse/models/methods_directory/physical/smearing.py index ccde3a122..578b38246 100644 --- a/src/py/mat3ra/esse/models/methods_directory/physical/smearing.py +++ b/src/py/mat3ra/esse/models/methods_directory/physical/smearing.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/physical/smearing.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/tetrahedron.py b/src/py/mat3ra/esse/models/methods_directory/physical/tetrahedron.py index 370790a52..243782526 100644 --- a/src/py/mat3ra/esse/models/methods_directory/physical/tetrahedron.py +++ b/src/py/mat3ra/esse/models/methods_directory/physical/tetrahedron.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: methods_directory/physical/tetrahedron.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/model/__init__.py b/src/py/mat3ra/esse/models/model/__init__.py index 7abb8d7b9..512c65a69 100644 --- a/src/py/mat3ra/esse/models/model/__init__.py +++ b/src/py/mat3ra/esse/models/model/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: model.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/model/categorized_model.py b/src/py/mat3ra/esse/models/model/categorized_model.py index 27e83b004..6febdc161 100644 --- a/src/py/mat3ra/esse/models/model/categorized_model.py +++ b/src/py/mat3ra/esse/models/model/categorized_model.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: model/categorized_model.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/model/mixins/__init__.py b/src/py/mat3ra/esse/models/model/mixins/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/model/mixins/__init__.py +++ b/src/py/mat3ra/esse/models/model/mixins/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/model/mixins/dft/__init__.py b/src/py/mat3ra/esse/models/model/mixins/dft/__init__.py index ea61d81d8..8debafffa 100644 --- a/src/py/mat3ra/esse/models/model/mixins/dft/__init__.py +++ b/src/py/mat3ra/esse/models/model/mixins/dft/__init__.py @@ -1,5 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 - -from __future__ import annotations +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/model/mixins/dft/double_hybrid_functional.py b/src/py/mat3ra/esse/models/model/mixins/dft/double_hybrid_functional.py index 89dffa498..8fd1c1cfb 100644 --- a/src/py/mat3ra/esse/models/model/mixins/dft/double_hybrid_functional.py +++ b/src/py/mat3ra/esse/models/model/mixins/dft/double_hybrid_functional.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: model/mixins/dft/double_hybrid_functional.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/model/mixins/dft/enum_options.py b/src/py/mat3ra/esse/models/model/mixins/dft/enum_options.py index e3a767118..fac2a1dfd 100644 --- a/src/py/mat3ra/esse/models/model/mixins/dft/enum_options.py +++ b/src/py/mat3ra/esse/models/model/mixins/dft/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: model/mixins/dft/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/model/mixins/dft/gga_functional.py b/src/py/mat3ra/esse/models/model/mixins/dft/gga_functional.py index ad8828578..0d908d8f5 100644 --- a/src/py/mat3ra/esse/models/model/mixins/dft/gga_functional.py +++ b/src/py/mat3ra/esse/models/model/mixins/dft/gga_functional.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: model/mixins/dft/gga_functional.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/model/mixins/dft/hybrid_functional.py b/src/py/mat3ra/esse/models/model/mixins/dft/hybrid_functional.py index de6f24ce0..ec99f53d9 100644 --- a/src/py/mat3ra/esse/models/model/mixins/dft/hybrid_functional.py +++ b/src/py/mat3ra/esse/models/model/mixins/dft/hybrid_functional.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: model/mixins/dft/hybrid_functional.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/model/mixins/dft/lda_functional.py b/src/py/mat3ra/esse/models/model/mixins/dft/lda_functional.py index 3a704a0a1..8910ba524 100644 --- a/src/py/mat3ra/esse/models/model/mixins/dft/lda_functional.py +++ b/src/py/mat3ra/esse/models/model/mixins/dft/lda_functional.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: model/mixins/dft/lda_functional.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/model/mixins/dft/mgga_functional.py b/src/py/mat3ra/esse/models/model/mixins/dft/mgga_functional.py index 18b86a8c6..67911c272 100644 --- a/src/py/mat3ra/esse/models/model/mixins/dft/mgga_functional.py +++ b/src/py/mat3ra/esse/models/model/mixins/dft/mgga_functional.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: model/mixins/dft/mgga_functional.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/model/mixins/dispersion_correction.py b/src/py/mat3ra/esse/models/model/mixins/dispersion_correction.py index cd97094bf..6cec84988 100644 --- a/src/py/mat3ra/esse/models/model/mixins/dispersion_correction.py +++ b/src/py/mat3ra/esse/models/model/mixins/dispersion_correction.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: model/mixins/dispersion_correction.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/model/mixins/enum_options.py b/src/py/mat3ra/esse/models/model/mixins/enum_options.py index b27a4dc31..7414a7bb1 100644 --- a/src/py/mat3ra/esse/models/model/mixins/enum_options.py +++ b/src/py/mat3ra/esse/models/model/mixins/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: model/mixins/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/model/mixins/hubbard.py b/src/py/mat3ra/esse/models/model/mixins/hubbard.py index 0844e8dcc..bf3397f06 100644 --- a/src/py/mat3ra/esse/models/model/mixins/hubbard.py +++ b/src/py/mat3ra/esse/models/model/mixins/hubbard.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: model/mixins/hubbard.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/model/mixins/spin_orbit_coupling.py b/src/py/mat3ra/esse/models/model/mixins/spin_orbit_coupling.py index cb1d79d70..d6af94c8f 100644 --- a/src/py/mat3ra/esse/models/model/mixins/spin_orbit_coupling.py +++ b/src/py/mat3ra/esse/models/model/mixins/spin_orbit_coupling.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: model/mixins/spin_orbit_coupling.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/model/mixins/spin_polarization.py b/src/py/mat3ra/esse/models/model/mixins/spin_polarization.py index 0b7b4076f..712dc2adc 100644 --- a/src/py/mat3ra/esse/models/model/mixins/spin_polarization.py +++ b/src/py/mat3ra/esse/models/model/mixins/spin_polarization.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: model/mixins/spin_polarization.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/model/model_parameters.py b/src/py/mat3ra/esse/models/model/model_parameters.py index cd4245782..719404e95 100644 --- a/src/py/mat3ra/esse/models/model/model_parameters.py +++ b/src/py/mat3ra/esse/models/model/model_parameters.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: model/model_parameters.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/model/model_without_method.py b/src/py/mat3ra/esse/models/model/model_without_method.py index 70d272716..cd4eaee8a 100644 --- a/src/py/mat3ra/esse/models/model/model_without_method.py +++ b/src/py/mat3ra/esse/models/model/model_without_method.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: model/model_without_method.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/__init__.py b/src/py/mat3ra/esse/models/models_category/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/models_category/__init__.py +++ b/src/py/mat3ra/esse/models/models_category/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/models_category/enum_options.py b/src/py/mat3ra/esse/models/models_category/enum_options.py index b7a52e83e..ab2f7eaaf 100644 --- a/src/py/mat3ra/esse/models/models_category/enum_options.py +++ b/src/py/mat3ra/esse/models/models_category/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/__init__.py b/src/py/mat3ra/esse/models/models_category/pb/__init__.py index 7b02dd131..edca39b00 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/__init__.py +++ b/src/py/mat3ra/esse/models/models_category/pb/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/enum_options.py b/src/py/mat3ra/esse/models/models_category/pb/enum_options.py index 11cc5a11a..b968926f5 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/enum_options.py +++ b/src/py/mat3ra/esse/models/models_category/pb/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/qm/__init__.py b/src/py/mat3ra/esse/models/models_category/pb/qm/__init__.py index b3eca9937..9b6c77ce8 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/qm/__init__.py +++ b/src/py/mat3ra/esse/models/models_category/pb/qm/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb/qm.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/qm/abin/__init__.py b/src/py/mat3ra/esse/models/models_category/pb/qm/abin/__init__.py index 2a086fac4..f7df76818 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/qm/abin/__init__.py +++ b/src/py/mat3ra/esse/models/models_category/pb/qm/abin/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb/qm/abin.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/qm/abin/enum_options.py b/src/py/mat3ra/esse/models/models_category/pb/qm/abin/enum_options.py index 2423d2d89..534b05a33 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/qm/abin/enum_options.py +++ b/src/py/mat3ra/esse/models/models_category/pb/qm/abin/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb/qm/abin/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/qm/abin/gw.py b/src/py/mat3ra/esse/models/models_category/pb/qm/abin/gw.py index 9928cac33..0106a8a3d 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/qm/abin/gw.py +++ b/src/py/mat3ra/esse/models/models_category/pb/qm/abin/gw.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb/qm/abin/gw.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/__init__.py b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/__init__.py index 08070ece7..2acea6798 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/__init__.py +++ b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb/qm/dft.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/enum_options.py b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/enum_options.py index 440bc7e4c..b29c521fb 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/enum_options.py +++ b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb/qm/dft/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/__init__.py b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/__init__.py index 27554cfa8..de366a568 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/__init__.py +++ b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb/qm/dft/ksdft.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/double_hybrid.py b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/double_hybrid.py index 68548599f..99195ffda 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/double_hybrid.py +++ b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/double_hybrid.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb/qm/dft/ksdft/double_hybrid.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/enum_options.py b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/enum_options.py index dc7cb764c..6e8cfb5f0 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/enum_options.py +++ b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb/qm/dft/ksdft/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/gga.py b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/gga.py index d59846428..4da9fb00f 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/gga.py +++ b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/gga.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb/qm/dft/ksdft/gga.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/hybrid.py b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/hybrid.py index abe7424a3..a94f69dea 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/hybrid.py +++ b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/hybrid.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb/qm/dft/ksdft/hybrid.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/lda.py b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/lda.py index d5c678763..f4d32e680 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/lda.py +++ b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/lda.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb/qm/dft/ksdft/lda.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/mgga.py b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/mgga.py index aac94dd3c..e2d31b37a 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/mgga.py +++ b/src/py/mat3ra/esse/models/models_category/pb/qm/dft/ksdft/mgga.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb/qm/dft/ksdft/mgga.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/qm/enum_options.py b/src/py/mat3ra/esse/models/models_category/pb/qm/enum_options.py index 1a02956a1..645d98a07 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/qm/enum_options.py +++ b/src/py/mat3ra/esse/models/models_category/pb/qm/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb/qm/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/pb/qm/semp.py b/src/py/mat3ra/esse/models/models_category/pb/qm/semp.py index 8b064326c..ff3b3a252 100644 --- a/src/py/mat3ra/esse/models/models_category/pb/qm/semp.py +++ b/src/py/mat3ra/esse/models/models_category/pb/qm/semp.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/pb/qm/semp.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/st/__init__.py b/src/py/mat3ra/esse/models/models_category/st/__init__.py index c89ad8ce9..a0e3e5bbc 100644 --- a/src/py/mat3ra/esse/models/models_category/st/__init__.py +++ b/src/py/mat3ra/esse/models/models_category/st/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/st.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/st/det/__init__.py b/src/py/mat3ra/esse/models/models_category/st/det/__init__.py index 67aadc2ce..0905d5aea 100644 --- a/src/py/mat3ra/esse/models/models_category/st/det/__init__.py +++ b/src/py/mat3ra/esse/models/models_category/st/det/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/st/det.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/st/det/enum_options.py b/src/py/mat3ra/esse/models/models_category/st/det/enum_options.py index 7dcb1552c..ca8c64c5a 100644 --- a/src/py/mat3ra/esse/models/models_category/st/det/enum_options.py +++ b/src/py/mat3ra/esse/models/models_category/st/det/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/st/det/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/st/det/ml/__init__.py b/src/py/mat3ra/esse/models/models_category/st/det/ml/__init__.py index 907150378..b7d95caf1 100644 --- a/src/py/mat3ra/esse/models/models_category/st/det/ml/__init__.py +++ b/src/py/mat3ra/esse/models/models_category/st/det/ml/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/st/det/ml.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/st/det/ml/enum_options.py b/src/py/mat3ra/esse/models/models_category/st/det/ml/enum_options.py index 75b08cf5c..4fc39d954 100644 --- a/src/py/mat3ra/esse/models/models_category/st/det/ml/enum_options.py +++ b/src/py/mat3ra/esse/models/models_category/st/det/ml/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/st/det/ml/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/st/det/ml/re.py b/src/py/mat3ra/esse/models/models_category/st/det/ml/re.py index e562435e6..8a9f784a6 100644 --- a/src/py/mat3ra/esse/models/models_category/st/det/ml/re.py +++ b/src/py/mat3ra/esse/models/models_category/st/det/ml/re.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/st/det/ml/re.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_category/st/enum_options.py b/src/py/mat3ra/esse/models/models_category/st/enum_options.py index 10955bf24..5903514f7 100644 --- a/src/py/mat3ra/esse/models/models_category/st/enum_options.py +++ b/src/py/mat3ra/esse/models/models_category/st/enum_options.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_category/st/enum_options.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_directory/__init__.py b/src/py/mat3ra/esse/models/models_directory/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/models_directory/__init__.py +++ b/src/py/mat3ra/esse/models/models_directory/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/models_directory/double_hybrid.py b/src/py/mat3ra/esse/models/models_directory/double_hybrid.py index 6c7ecc2c7..31eda95f9 100644 --- a/src/py/mat3ra/esse/models/models_directory/double_hybrid.py +++ b/src/py/mat3ra/esse/models/models_directory/double_hybrid.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_directory/double_hybrid.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_directory/gga.py b/src/py/mat3ra/esse/models/models_directory/gga.py index 2b459ac97..18b36a5d8 100644 --- a/src/py/mat3ra/esse/models/models_directory/gga.py +++ b/src/py/mat3ra/esse/models/models_directory/gga.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_directory/gga.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_directory/gw.py b/src/py/mat3ra/esse/models/models_directory/gw.py index 163998d76..30b518303 100644 --- a/src/py/mat3ra/esse/models/models_directory/gw.py +++ b/src/py/mat3ra/esse/models/models_directory/gw.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_directory/gw.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_directory/hybrid.py b/src/py/mat3ra/esse/models/models_directory/hybrid.py index c010e3902..b509c2531 100644 --- a/src/py/mat3ra/esse/models/models_directory/hybrid.py +++ b/src/py/mat3ra/esse/models/models_directory/hybrid.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_directory/hybrid.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_directory/lda.py b/src/py/mat3ra/esse/models/models_directory/lda.py index 7db979be0..3437c2449 100644 --- a/src/py/mat3ra/esse/models/models_directory/lda.py +++ b/src/py/mat3ra/esse/models/models_directory/lda.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_directory/lda.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_directory/legacy/__init__.py b/src/py/mat3ra/esse/models/models_directory/legacy/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/models_directory/legacy/__init__.py +++ b/src/py/mat3ra/esse/models/models_directory/legacy/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/models_directory/legacy/dft.py b/src/py/mat3ra/esse/models/models_directory/legacy/dft.py index 3a21d0177..5fc1f896a 100644 --- a/src/py/mat3ra/esse/models/models_directory/legacy/dft.py +++ b/src/py/mat3ra/esse/models/models_directory/legacy/dft.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_directory/legacy/dft.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_directory/legacy/ml.py b/src/py/mat3ra/esse/models/models_directory/legacy/ml.py index 92ef2fb0a..99e9e88f8 100644 --- a/src/py/mat3ra/esse/models/models_directory/legacy/ml.py +++ b/src/py/mat3ra/esse/models/models_directory/legacy/ml.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_directory/legacy/ml.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_directory/legacy/unknown.py b/src/py/mat3ra/esse/models/models_directory/legacy/unknown.py index 808ee0b5e..87788ec0d 100644 --- a/src/py/mat3ra/esse/models/models_directory/legacy/unknown.py +++ b/src/py/mat3ra/esse/models/models_directory/legacy/unknown.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_directory/legacy/unknown.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_directory/mgga.py b/src/py/mat3ra/esse/models/models_directory/mgga.py index 004077549..969b04e7d 100644 --- a/src/py/mat3ra/esse/models/models_directory/mgga.py +++ b/src/py/mat3ra/esse/models/models_directory/mgga.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_directory/mgga.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/models_directory/re.py b/src/py/mat3ra/esse/models/models_directory/re.py index 1499da8f5..5bf618827 100644 --- a/src/py/mat3ra/esse/models/models_directory/re.py +++ b/src/py/mat3ra/esse/models/models_directory/re.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: models_directory/re.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/project.py b/src/py/mat3ra/esse/models/project.py index c3604d1fd..9814e321b 100644 --- a/src/py/mat3ra/esse/models/project.py +++ b/src/py/mat3ra/esse/models/project.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: project.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/__init__.py b/src/py/mat3ra/esse/models/properties_directory/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/properties_directory/__init__.py +++ b/src/py/mat3ra/esse/models/properties_directory/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/properties_directory/derived_properties.py b/src/py/mat3ra/esse/models/properties_directory/derived_properties.py index b68c1d114..74d340a75 100644 --- a/src/py/mat3ra/esse/models/properties_directory/derived_properties.py +++ b/src/py/mat3ra/esse/models/properties_directory/derived_properties.py @@ -1,14 +1,13 @@ # generated by datamodel-codegen: # filename: properties_directory/derived_properties.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations from enum import Enum -from typing import List, Optional, Union +from typing import List, Literal, Optional, Union from pydantic import BaseModel, Field, RootModel, confloat -from typing_extensions import Literal class Name(Enum): diff --git a/src/py/mat3ra/esse/models/properties_directory/electronic_configuration.py b/src/py/mat3ra/esse/models/properties_directory/electronic_configuration.py index 303940ca9..31f64226c 100644 --- a/src/py/mat3ra/esse/models/properties_directory/electronic_configuration.py +++ b/src/py/mat3ra/esse/models/properties_directory/electronic_configuration.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/electronic_configuration.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/elemental/__init__.py b/src/py/mat3ra/esse/models/properties_directory/elemental/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/properties_directory/elemental/__init__.py +++ b/src/py/mat3ra/esse/models/properties_directory/elemental/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/properties_directory/elemental/atomic_radius.py b/src/py/mat3ra/esse/models/properties_directory/elemental/atomic_radius.py index 8e0a90396..a09508a15 100644 --- a/src/py/mat3ra/esse/models/properties_directory/elemental/atomic_radius.py +++ b/src/py/mat3ra/esse/models/properties_directory/elemental/atomic_radius.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/elemental/atomic_radius.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/elemental/electronegativity.py b/src/py/mat3ra/esse/models/properties_directory/elemental/electronegativity.py index 98ebe1f28..4786940c2 100644 --- a/src/py/mat3ra/esse/models/properties_directory/elemental/electronegativity.py +++ b/src/py/mat3ra/esse/models/properties_directory/elemental/electronegativity.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/elemental/electronegativity.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/elemental/ionization_potential.py b/src/py/mat3ra/esse/models/properties_directory/elemental/ionization_potential.py index b26013b1f..e98b30a52 100644 --- a/src/py/mat3ra/esse/models/properties_directory/elemental/ionization_potential.py +++ b/src/py/mat3ra/esse/models/properties_directory/elemental/ionization_potential.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/elemental/ionization_potential.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/__init__.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/__init__.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py index d5501a1df..ea2afbc35 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/average_potential_profile.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/average_potential_profile.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py index ea3fd2249..095db53ed 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_gaps.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/band_gaps.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_structure.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_structure.py index dd9b2cb57..b7222fa22 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_structure.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/band_structure.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/band_structure.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py index 0298ccd0d..d037f3354 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/charge_density_profile.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/charge_density_profile.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py index 7691654e7..fc06aac78 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/density_of_states.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/density_of_states.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py index 882036d58..52389b994 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/dielectric_tensor.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/dielectric_tensor.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/file_content.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/file_content.py index bb4215839..c53f1aa2b 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/file_content.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/file_content.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/file_content.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py index a128f8bb9..2e7e4b61c 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/hubbard_u.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/hubbard_u.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py index d80719568..49d5761a7 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/hubbard_v.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/hubbard_v.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py index c3a02c5be..f74192837 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/hubbard_v_nn.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/hubbard_v_nn.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py index f559cd53f..21a83674a 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dispersions.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/phonon_dispersions.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py index 17ba46be2..d69d9826a 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/phonon_dos.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/phonon_dos.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py index 94a082fd4..5a7c41a6e 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/potential_profile.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/potential_profile.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py index cc3ace6af..4f9fe73db 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/reaction_energy_profile.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/reaction_energy_profile.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py index 04304f621..28412dd1e 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/stress_tensor.py @@ -1,17 +1,17 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/stress_tensor.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations from enum import Enum -from typing import Any, List, Optional +from typing import List, Optional from pydantic import BaseModel, Field, RootModel -class ArrayOf3NumberElementsSchema(RootModel[List[Any]]): - root: List[Any] = Field(..., title="array of 3 number elements schema") +class ArrayOf3NumberElementsSchema(RootModel[List[float]]): + root: List[float] = Field(..., title="array of 3 number elements schema") class Name(Enum): diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py index 8e83c5954..8fac36225 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/total_energy_contributions.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/total_energy_contributions.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py b/src/py/mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py index d991cd6df..b29600c1e 100644 --- a/src/py/mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py +++ b/src/py/mat3ra/esse/models/properties_directory/non_scalar/vibrational_spectrum.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/non_scalar/vibrational_spectrum.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/__init__.py b/src/py/mat3ra/esse/models/properties_directory/scalar/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/__init__.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/electron_affinity.py b/src/py/mat3ra/esse/models/properties_directory/scalar/electron_affinity.py index 942dc2cd5..be632d0a1 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/electron_affinity.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/electron_affinity.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/scalar/electron_affinity.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/fermi_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/fermi_energy.py index d9e665701..f0297b1d2 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/fermi_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/fermi_energy.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/scalar/fermi_energy.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/formation_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/formation_energy.py index d5f08baec..d8056d373 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/formation_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/formation_energy.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/scalar/formation_energy.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/ionization_potential.py b/src/py/mat3ra/esse/models/properties_directory/scalar/ionization_potential.py index 8e6ff8996..cff048dd1 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/ionization_potential.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/ionization_potential.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/scalar/ionization_potential.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/pressure.py b/src/py/mat3ra/esse/models/properties_directory/scalar/pressure.py index 9679ef290..4526f4f39 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/pressure.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/pressure.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/scalar/pressure.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py b/src/py/mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py index 5287fc879..4a7c649dd 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/reaction_energy_barrier.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/scalar/reaction_energy_barrier.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/surface_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/surface_energy.py index 7011a3f91..5648fca5b 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/surface_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/surface_energy.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/scalar/surface_energy.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/total_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/total_energy.py index 92a67d311..ddd4d47cc 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/total_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/total_energy.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/scalar/total_energy.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/total_force.py b/src/py/mat3ra/esse/models/properties_directory/scalar/total_force.py index 1f176ddbc..0e1aa6a39 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/total_force.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/total_force.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/scalar/total_force.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py b/src/py/mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py index 4df8ce0f6..3d1d91ac0 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/valence_band_offset.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/scalar/valence_band_offset.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py b/src/py/mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py index 667cf9fcf..5602e7826 100644 --- a/src/py/mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py +++ b/src/py/mat3ra/esse/models/properties_directory/scalar/zero_point_energy.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/scalar/zero_point_energy.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/__init__.py b/src/py/mat3ra/esse/models/properties_directory/structural/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/__init__.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/atomic_forces.py b/src/py/mat3ra/esse/models/properties_directory/structural/atomic_forces.py index c56b5bc6e..f2254914d 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/atomic_forces.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/atomic_forces.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/atomic_forces.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/basis/__init__.py b/src/py/mat3ra/esse/models/properties_directory/structural/basis/__init__.py index a7bd79b97..6e41367fd 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/basis/__init__.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/basis/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/basis.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py b/src/py/mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py index 6028dd547..c75182232 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/basis/atomic_constraints.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/basis/atomic_constraints.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinate.py b/src/py/mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinate.py index 46f2338dc..61d00d95a 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinate.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinate.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/basis/atomic_coordinate.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinates.py b/src/py/mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinates.py index 789c34daf..fa9e918f3 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinates.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/basis/atomic_coordinates.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/basis/atomic_coordinates.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/basis/atomic_element.py b/src/py/mat3ra/esse/models/properties_directory/structural/basis/atomic_element.py index eb345f10f..195e626ed 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/basis/atomic_element.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/basis/atomic_element.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/basis/atomic_element.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/basis/bonds.py b/src/py/mat3ra/esse/models/properties_directory/structural/basis/bonds.py index b8d905d6e..62be0122a 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/basis/bonds.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/basis/bonds.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/basis/bonds.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/density.py b/src/py/mat3ra/esse/models/properties_directory/structural/density.py index 5f45cf947..435edd3ed 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/density.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/density.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/density.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/elemental_ratio.py b/src/py/mat3ra/esse/models/properties_directory/structural/elemental_ratio.py index dd847a6b1..e8dfd8673 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/elemental_ratio.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/elemental_ratio.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/elemental_ratio.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/inchi.py b/src/py/mat3ra/esse/models/properties_directory/structural/inchi.py index 96530bdbc..b3a22e6df 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/inchi.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/inchi.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/inchi.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/inchi_key.py b/src/py/mat3ra/esse/models/properties_directory/structural/inchi_key.py index d08a538dc..6b62fd3a5 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/inchi_key.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/inchi_key.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/inchi_key.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/lattice/__init__.py b/src/py/mat3ra/esse/models/properties_directory/structural/lattice/__init__.py index e1f469da8..3c283821d 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/lattice/__init__.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/lattice/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/lattice.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/lattice/lattice_bravais.py b/src/py/mat3ra/esse/models/properties_directory/structural/lattice/lattice_bravais.py index c1111d321..9af250b6c 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/lattice/lattice_bravais.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/lattice/lattice_bravais.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/lattice/lattice_bravais.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/lattice/lattice_vectors.py b/src/py/mat3ra/esse/models/properties_directory/structural/lattice/lattice_vectors.py index 4c3a17528..692d23e61 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/lattice/lattice_vectors.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/lattice/lattice_vectors.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/lattice/lattice_vectors.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/lattice/type_enum.py b/src/py/mat3ra/esse/models/properties_directory/structural/lattice/type_enum.py index 4256f6a70..67ed661e9 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/lattice/type_enum.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/lattice/type_enum.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/lattice/type_enum.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/lattice/type_extended_enum.py b/src/py/mat3ra/esse/models/properties_directory/structural/lattice/type_extended_enum.py index 2dcef45c0..16ca2df28 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/lattice/type_extended_enum.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/lattice/type_extended_enum.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/lattice/type_extended_enum.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/magnetic_moments.py b/src/py/mat3ra/esse/models/properties_directory/structural/magnetic_moments.py index 2c761a36b..f40d3d347 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/magnetic_moments.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/magnetic_moments.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/magnetic_moments.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/molecular_pattern.py b/src/py/mat3ra/esse/models/properties_directory/structural/molecular_pattern.py index 744a2db5f..b4c22bbae 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/molecular_pattern.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/molecular_pattern.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/molecular_pattern.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/p_norm.py b/src/py/mat3ra/esse/models/properties_directory/structural/p_norm.py index 13d972f4f..c143d73f5 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/p_norm.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/p_norm.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/p_norm.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/patterns/__init__.py b/src/py/mat3ra/esse/models/properties_directory/structural/patterns/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/patterns/__init__.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/patterns/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py b/src/py/mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py index 6c9e6fcb5..65479ba59 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/patterns/functional_group.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/patterns/functional_group.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/patterns/ring.py b/src/py/mat3ra/esse/models/properties_directory/structural/patterns/ring.py index b3ba11b39..290c6d9a9 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/patterns/ring.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/patterns/ring.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/patterns/ring.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py b/src/py/mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py index 3110016a9..92a269171 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/patterns/special_bond.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/patterns/special_bond.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/symmetry.py b/src/py/mat3ra/esse/models/properties_directory/structural/symmetry.py index 3b9d14e73..dd600a168 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/symmetry.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/symmetry.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/symmetry.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/structural/volume.py b/src/py/mat3ra/esse/models/properties_directory/structural/volume.py index 7de641785..fc2365a3d 100644 --- a/src/py/mat3ra/esse/models/properties_directory/structural/volume.py +++ b/src/py/mat3ra/esse/models/properties_directory/structural/volume.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/structural/volume.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/__init__.py b/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/__init__.py +++ b/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py b/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py index 49290d9a8..74156d942 100644 --- a/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py +++ b/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/electronic.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/workflow/convergence/electronic.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py b/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py index a20fdff2b..325610652 100644 --- a/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py +++ b/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/ionic.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/workflow/convergence/ionic.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py b/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py index 9ae707f59..fce22f013 100644 --- a/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py +++ b/src/py/mat3ra/esse/models/properties_directory/workflow/convergence/kpoint.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: properties_directory/workflow/convergence/kpoint.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/property/__init__.py b/src/py/mat3ra/esse/models/property/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/property/__init__.py +++ b/src/py/mat3ra/esse/models/property/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/property/base.py b/src/py/mat3ra/esse/models/property/base.py new file mode 100644 index 000000000..76074872c --- /dev/null +++ b/src/py/mat3ra/esse/models/property/base.py @@ -0,0 +1,232 @@ +# generated by datamodel-codegen: +# filename: property/base.json +# version: 0.26.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional + +from pydantic import BaseModel, Field + +from .The_source_of_a_property import ( + field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc, +) + + +class Type(Enum): + experiment = "experiment" + + +class ExperimentAuthorSchema(BaseModel): + first: str + middle: Optional[str] = None + last: str + affiliation: Optional[str] = None + + +class ScalarItem(BaseModel): + value: Optional[str] = None + + +class ConditionSchema(BaseModel): + units: Optional[str] = None + """ + condition unit + """ + scalar: Optional[List[ScalarItem]] = None + """ + array of condition values + """ + name: str + """ + human-readable name of the condition + """ + + +class LocationSchema(BaseModel): + latitude: float + """ + location latitude + """ + longitude: float + """ + location longitude + """ + + +class Type5(Enum): + literature = "literature" + + +class PagesSchema(BaseModel): + start: str + end: Optional[str] = None + + +class LiteratureReferenceSchema(BaseModel): + type: Optional[Type5] = None + doi: Optional[str] = None + """ + Digital Object Identifier of the reference. + """ + isbn: Optional[str] = None + """ + International Standard Book Number of the reference. + """ + issn: Optional[str] = None + """ + International Standard Serial Number of the reference. + """ + url: Optional[str] = None + """ + Internet address of the reference. + """ + title: Optional[str] = None + """ + Title of the work. + """ + publisher: Optional[str] = None + """ + Publisher of the work. + """ + journal: Optional[str] = None + """ + Journal in which the work appeared. + """ + volume: Optional[str] = None + """ + Volume of the series in which the work appeared. + """ + year: Optional[str] = None + """ + Year in which the reference was published. + """ + issue: Optional[str] = None + """ + Issue of the collection in which the work appeared. + """ + pages: Optional[PagesSchema] = Field(None, title="pages schema") + """ + Start and end pages of the work. + """ + authors: Optional[List[ExperimentAuthorSchema]] = None + """ + List of authors of the work. + """ + editors: Optional[List[ExperimentAuthorSchema]] = None + """ + List of editors of the work. + """ + reference: Optional[List[Dict[str, Any]]] = None + """ + References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published. + """ + + +class InfoForCharacteristicObtainedByExperiment(BaseModel): + type: Optional[Type] = None + authors: List[ExperimentAuthorSchema] + """ + experiment authors + """ + title: str + """ + experiment title + """ + method: str + """ + method used in experiment + """ + conditions: List[ConditionSchema] + location: Optional[LocationSchema] = Field(None, title="location schema") + timestamp: float + """ + epoch time. + """ + note: Optional[str] = None + """ + Note about experiment + """ + references: Optional[List[LiteratureReferenceSchema]] = None + """ + references to literature articles + """ + + +class SystemTag(Enum): + isRefined = "isRefined" + isBest = "isBest" + + +class Name(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class ConsistencyCheck(BaseModel): + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + name: Name + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class SchemaOfBaseMaterialSPreliminaryProperty(BaseModel): + slug: Optional[str] = None + """ + property slug, e.g. total_energy + """ + group: Optional[str] = None + """ + property group, e.g. qe:dft:gga:pbe + """ + data: Dict[str, Any] + """ + container of the information, specific to each property + """ + source: field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.Field = Field( + ..., + title="The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.", + ) + exabyteId: Optional[List[str]] = None + """ + Id of the corresponding item in the entity bank that this property is obtained for + """ + precision: Optional[Dict[str, Any]] = None + count: Optional[float] = None + """ + total number of properties among which this property is the best. + """ + systemTags: Optional[List[SystemTag]] = None + """ + property system tags, marks property system characteristics, values refined or best (could be both) + """ + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + systemName: Optional[str] = None + consistencyChecks: Optional[List[ConsistencyCheck]] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ diff --git a/src/py/mat3ra/esse/models/property/base/The_source_of_a_property/__init__.py b/src/py/mat3ra/esse/models/property/base/The_source_of_a_property/__init__.py index ea61d81d8..8debafffa 100644 --- a/src/py/mat3ra/esse/models/property/base/The_source_of_a_property/__init__.py +++ b/src/py/mat3ra/esse/models/property/base/The_source_of_a_property/__init__.py @@ -1,5 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 - -from __future__ import annotations +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/property/base/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py b/src/py/mat3ra/esse/models/property/base/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py index 6517b7367..36290f84b 100644 --- a/src/py/mat3ra/esse/models/property/base/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +++ b/src/py/mat3ra/esse/models/property/base/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: property/base.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/property/meta.py b/src/py/mat3ra/esse/models/property/meta.py new file mode 100644 index 000000000..29e93dde9 --- /dev/null +++ b/src/py/mat3ra/esse/models/property/meta.py @@ -0,0 +1,232 @@ +# generated by datamodel-codegen: +# filename: property/meta.json +# version: 0.26.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional + +from pydantic import BaseModel, Field + +from .The_source_of_a_property import ( + field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc, +) + + +class Type(Enum): + experiment = "experiment" + + +class ExperimentAuthorSchema(BaseModel): + first: str + middle: Optional[str] = None + last: str + affiliation: Optional[str] = None + + +class ScalarItem(BaseModel): + value: Optional[str] = None + + +class ConditionSchema(BaseModel): + units: Optional[str] = None + """ + condition unit + """ + scalar: Optional[List[ScalarItem]] = None + """ + array of condition values + """ + name: str + """ + human-readable name of the condition + """ + + +class LocationSchema(BaseModel): + latitude: float + """ + location latitude + """ + longitude: float + """ + location longitude + """ + + +class Type56(Enum): + literature = "literature" + + +class PagesSchema(BaseModel): + start: str + end: Optional[str] = None + + +class LiteratureReferenceSchema(BaseModel): + type: Optional[Type56] = None + doi: Optional[str] = None + """ + Digital Object Identifier of the reference. + """ + isbn: Optional[str] = None + """ + International Standard Book Number of the reference. + """ + issn: Optional[str] = None + """ + International Standard Serial Number of the reference. + """ + url: Optional[str] = None + """ + Internet address of the reference. + """ + title: Optional[str] = None + """ + Title of the work. + """ + publisher: Optional[str] = None + """ + Publisher of the work. + """ + journal: Optional[str] = None + """ + Journal in which the work appeared. + """ + volume: Optional[str] = None + """ + Volume of the series in which the work appeared. + """ + year: Optional[str] = None + """ + Year in which the reference was published. + """ + issue: Optional[str] = None + """ + Issue of the collection in which the work appeared. + """ + pages: Optional[PagesSchema] = Field(None, title="pages schema") + """ + Start and end pages of the work. + """ + authors: Optional[List[ExperimentAuthorSchema]] = None + """ + List of authors of the work. + """ + editors: Optional[List[ExperimentAuthorSchema]] = None + """ + List of editors of the work. + """ + reference: Optional[List[Dict[str, Any]]] = None + """ + References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published. + """ + + +class InfoForCharacteristicObtainedByExperiment(BaseModel): + type: Optional[Type] = None + authors: List[ExperimentAuthorSchema] + """ + experiment authors + """ + title: str + """ + experiment title + """ + method: str + """ + method used in experiment + """ + conditions: List[ConditionSchema] + location: Optional[LocationSchema] = Field(None, title="location schema") + timestamp: float + """ + epoch time. + """ + note: Optional[str] = None + """ + Note about experiment + """ + references: Optional[List[LiteratureReferenceSchema]] = None + """ + references to literature articles + """ + + +class SystemTag(Enum): + isRefined = "isRefined" + isBest = "isBest" + + +class Name(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class ConsistencyCheck(BaseModel): + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + name: Name + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class SchemaOfMaterialSMetaProperties(BaseModel): + slug: Optional[str] = None + """ + property slug, e.g. total_energy + """ + group: Optional[str] = None + """ + property group, e.g. qe:dft:gga:pbe + """ + data: Dict[str, Any] + """ + container of the information, specific to each property + """ + source: field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.Field = Field( + ..., + title="The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.", + ) + exabyteId: Optional[List[str]] = None + """ + Id of the corresponding item in the entity bank that this property is obtained for + """ + precision: Optional[Dict[str, Any]] = None + count: Optional[float] = None + """ + total number of properties among which this property is the best. + """ + systemTags: Optional[List[SystemTag]] = None + """ + property system tags, marks property system characteristics, values refined or best (could be both) + """ + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + systemName: Optional[str] = None + consistencyChecks: Optional[List[ConsistencyCheck]] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ diff --git a/src/py/mat3ra/esse/models/property/meta/The_source_of_a_property/__init__.py b/src/py/mat3ra/esse/models/property/meta/The_source_of_a_property/__init__.py index ea61d81d8..8debafffa 100644 --- a/src/py/mat3ra/esse/models/property/meta/The_source_of_a_property/__init__.py +++ b/src/py/mat3ra/esse/models/property/meta/The_source_of_a_property/__init__.py @@ -1,5 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 - -from __future__ import annotations +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/property/meta/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py b/src/py/mat3ra/esse/models/property/meta/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py index 91262c12b..0775d1853 100644 --- a/src/py/mat3ra/esse/models/property/meta/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +++ b/src/py/mat3ra/esse/models/property/meta/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: property/meta.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/property/raw.py b/src/py/mat3ra/esse/models/property/raw.py new file mode 100644 index 000000000..fee4b43fb --- /dev/null +++ b/src/py/mat3ra/esse/models/property/raw.py @@ -0,0 +1,232 @@ +# generated by datamodel-codegen: +# filename: property/raw.json +# version: 0.26.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional + +from pydantic import BaseModel, Field + +from .The_source_of_a_property import ( + field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc, +) + + +class Type(Enum): + experiment = "experiment" + + +class ExperimentAuthorSchema(BaseModel): + first: str + middle: Optional[str] = None + last: str + affiliation: Optional[str] = None + + +class ScalarItem(BaseModel): + value: Optional[str] = None + + +class ConditionSchema(BaseModel): + units: Optional[str] = None + """ + condition unit + """ + scalar: Optional[List[ScalarItem]] = None + """ + array of condition values + """ + name: str + """ + human-readable name of the condition + """ + + +class LocationSchema(BaseModel): + latitude: float + """ + location latitude + """ + longitude: float + """ + location longitude + """ + + +class Type67(Enum): + literature = "literature" + + +class PagesSchema(BaseModel): + start: str + end: Optional[str] = None + + +class LiteratureReferenceSchema(BaseModel): + type: Optional[Type67] = None + doi: Optional[str] = None + """ + Digital Object Identifier of the reference. + """ + isbn: Optional[str] = None + """ + International Standard Book Number of the reference. + """ + issn: Optional[str] = None + """ + International Standard Serial Number of the reference. + """ + url: Optional[str] = None + """ + Internet address of the reference. + """ + title: Optional[str] = None + """ + Title of the work. + """ + publisher: Optional[str] = None + """ + Publisher of the work. + """ + journal: Optional[str] = None + """ + Journal in which the work appeared. + """ + volume: Optional[str] = None + """ + Volume of the series in which the work appeared. + """ + year: Optional[str] = None + """ + Year in which the reference was published. + """ + issue: Optional[str] = None + """ + Issue of the collection in which the work appeared. + """ + pages: Optional[PagesSchema] = Field(None, title="pages schema") + """ + Start and end pages of the work. + """ + authors: Optional[List[ExperimentAuthorSchema]] = None + """ + List of authors of the work. + """ + editors: Optional[List[ExperimentAuthorSchema]] = None + """ + List of editors of the work. + """ + reference: Optional[List[Dict[str, Any]]] = None + """ + References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published. + """ + + +class InfoForCharacteristicObtainedByExperiment(BaseModel): + type: Optional[Type] = None + authors: List[ExperimentAuthorSchema] + """ + experiment authors + """ + title: str + """ + experiment title + """ + method: str + """ + method used in experiment + """ + conditions: List[ConditionSchema] + location: Optional[LocationSchema] = Field(None, title="location schema") + timestamp: float + """ + epoch time. + """ + note: Optional[str] = None + """ + Note about experiment + """ + references: Optional[List[LiteratureReferenceSchema]] = None + """ + references to literature articles + """ + + +class SystemTag(Enum): + isRefined = "isRefined" + isBest = "isBest" + + +class Name(Enum): + default = "default" + atomsTooClose = "atomsTooClose" + atomsOverlap = "atomsOverlap" + + +class Severity(Enum): + info = "info" + warning = "warning" + error = "error" + + +class ConsistencyCheck(BaseModel): + key: str + """ + Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1' + """ + name: Name + """ + Name of the consistency check that is performed, which is listed in an enum. + """ + severity: Severity + """ + Severity level of the problem, which is used in UI to differentiate. + """ + message: str + """ + Message generated by the consistency check describing the problem. + """ + + +class SchemaOfMaterialSPreliminaryProperty(BaseModel): + slug: Optional[str] = None + """ + property slug, e.g. total_energy + """ + group: Optional[str] = None + """ + property group, e.g. qe:dft:gga:pbe + """ + data: Dict[str, Any] + """ + container of the information, specific to each property + """ + source: field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.Field = Field( + ..., + title="The source of a property. This could be an article, a simulation on Exabyte, an external simulation, etc.", + ) + exabyteId: Optional[List[str]] = None + """ + Id of the corresponding item in the entity bank that this property is obtained for + """ + precision: Optional[Dict[str, Any]] = None + count: Optional[float] = None + """ + total number of properties among which this property is the best. + """ + systemTags: Optional[List[SystemTag]] = None + """ + property system tags, marks property system characteristics, values refined or best (could be both) + """ + field_id: Optional[str] = Field(None, alias="_id") + """ + entity identity + """ + systemName: Optional[str] = None + consistencyChecks: Optional[List[ConsistencyCheck]] = None + schemaVersion: Optional[str] = "2022.8.16" + """ + entity's schema version. Used to distinct between different schemas. + """ diff --git a/src/py/mat3ra/esse/models/property/raw/The_source_of_a_property/__init__.py b/src/py/mat3ra/esse/models/property/raw/The_source_of_a_property/__init__.py index ea61d81d8..8debafffa 100644 --- a/src/py/mat3ra/esse/models/property/raw/The_source_of_a_property/__init__.py +++ b/src/py/mat3ra/esse/models/property/raw/The_source_of_a_property/__init__.py @@ -1,5 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 - -from __future__ import annotations +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/property/raw/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py b/src/py/mat3ra/esse/models/property/raw/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py index 3f7e810d0..86095db24 100644 --- a/src/py/mat3ra/esse/models/property/raw/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +++ b/src/py/mat3ra/esse/models/property/raw/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: property/raw.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/property/source.py b/src/py/mat3ra/esse/models/property/source.py new file mode 100644 index 000000000..e9e1ecb3a --- /dev/null +++ b/src/py/mat3ra/esse/models/property/source.py @@ -0,0 +1,150 @@ +# generated by datamodel-codegen: +# filename: property/source.json +# version: 0.26.5 + +from __future__ import annotations + +from enum import Enum +from typing import Any, Dict, List, Optional + +from pydantic import BaseModel, Field + + +class Type(Enum): + experiment = "experiment" + + +class ExperimentAuthorSchema(BaseModel): + first: str + middle: Optional[str] = None + last: str + affiliation: Optional[str] = None + + +class ScalarItem(BaseModel): + value: Optional[str] = None + + +class ConditionSchema(BaseModel): + units: Optional[str] = None + """ + condition unit + """ + scalar: Optional[List[ScalarItem]] = None + """ + array of condition values + """ + name: str + """ + human-readable name of the condition + """ + + +class LocationSchema(BaseModel): + latitude: float + """ + location latitude + """ + longitude: float + """ + location longitude + """ + + +class Type78(Enum): + literature = "literature" + + +class PagesSchema(BaseModel): + start: str + end: Optional[str] = None + + +class LiteratureReferenceSchema(BaseModel): + type: Optional[Type78] = None + doi: Optional[str] = None + """ + Digital Object Identifier of the reference. + """ + isbn: Optional[str] = None + """ + International Standard Book Number of the reference. + """ + issn: Optional[str] = None + """ + International Standard Serial Number of the reference. + """ + url: Optional[str] = None + """ + Internet address of the reference. + """ + title: Optional[str] = None + """ + Title of the work. + """ + publisher: Optional[str] = None + """ + Publisher of the work. + """ + journal: Optional[str] = None + """ + Journal in which the work appeared. + """ + volume: Optional[str] = None + """ + Volume of the series in which the work appeared. + """ + year: Optional[str] = None + """ + Year in which the reference was published. + """ + issue: Optional[str] = None + """ + Issue of the collection in which the work appeared. + """ + pages: Optional[PagesSchema] = Field(None, title="pages schema") + """ + Start and end pages of the work. + """ + authors: Optional[List[ExperimentAuthorSchema]] = None + """ + List of authors of the work. + """ + editors: Optional[List[ExperimentAuthorSchema]] = None + """ + List of editors of the work. + """ + reference: Optional[List[Dict[str, Any]]] = None + """ + References cited by the work. Reference objects can nest as deeply as needed. This is useful, for example, when tracking the history of a value referenced in a scholarly article; the top level reference would contain information about where the data was accessed while the nested reference would contain information about where it was originally published. + """ + + +class InfoForCharacteristicObtainedByExperiment(BaseModel): + type: Optional[Type] = None + authors: List[ExperimentAuthorSchema] + """ + experiment authors + """ + title: str + """ + experiment title + """ + method: str + """ + method used in experiment + """ + conditions: List[ConditionSchema] + location: Optional[LocationSchema] = Field(None, title="location schema") + timestamp: float + """ + epoch time. + """ + note: Optional[str] = None + """ + Note about experiment + """ + references: Optional[List[LiteratureReferenceSchema]] = None + """ + references to literature articles + """ diff --git a/src/py/mat3ra/esse/models/property/source/The_source_of_a_property/__init__.py b/src/py/mat3ra/esse/models/property/source/The_source_of_a_property/__init__.py index ea61d81d8..8debafffa 100644 --- a/src/py/mat3ra/esse/models/property/source/The_source_of_a_property/__init__.py +++ b/src/py/mat3ra/esse/models/property/source/The_source_of_a_property/__init__.py @@ -1,5 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 - -from __future__ import annotations +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/property/source/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py b/src/py/mat3ra/esse/models/property/source/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py index e4fda2341..96fd16e7f 100644 --- a/src/py/mat3ra/esse/models/property/source/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py +++ b/src/py/mat3ra/esse/models/property/source/The_source_of_a_property/field_This_could_be_an_article__a_simulation_on_Exabyte__an_external_simulation__etc.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: property/source.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software/__init__.py b/src/py/mat3ra/esse/models/software/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/software/__init__.py +++ b/src/py/mat3ra/esse/models/software/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/software/application.py b/src/py/mat3ra/esse/models/software/application.py index 88299f9e9..b0dfe564f 100644 --- a/src/py/mat3ra/esse/models/software/application.py +++ b/src/py/mat3ra/esse/models/software/application.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software/application.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software/executable.py b/src/py/mat3ra/esse/models/software/executable.py index 3decf297e..87b56821c 100644 --- a/src/py/mat3ra/esse/models/software/executable.py +++ b/src/py/mat3ra/esse/models/software/executable.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software/executable.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software/flavor.py b/src/py/mat3ra/esse/models/software/flavor.py index dd96a71b4..d2a858105 100644 --- a/src/py/mat3ra/esse/models/software/flavor.py +++ b/src/py/mat3ra/esse/models/software/flavor.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software/flavor.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software/template.py b/src/py/mat3ra/esse/models/software/template.py index beee50197..7446d3fde 100644 --- a/src/py/mat3ra/esse/models/software/template.py +++ b/src/py/mat3ra/esse/models/software/template.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software/template.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/ml/__init__.py b/src/py/mat3ra/esse/models/software_directory/ml/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/software_directory/ml/__init__.py +++ b/src/py/mat3ra/esse/models/software_directory/ml/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/software_directory/ml/exabyteml.py b/src/py/mat3ra/esse/models/software_directory/ml/exabyteml.py index 89340698e..77d54eb9f 100644 --- a/src/py/mat3ra/esse/models/software_directory/ml/exabyteml.py +++ b/src/py/mat3ra/esse/models/software_directory/ml/exabyteml.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/ml/exabyteml.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/ml/unit/__init__.py b/src/py/mat3ra/esse/models/software_directory/ml/unit/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/software_directory/ml/unit/__init__.py +++ b/src/py/mat3ra/esse/models/software_directory/ml/unit/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py b/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py index e12a68f24..6216edd9d 100644 --- a/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py +++ b/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/ml/unit/execution.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py b/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py index ea61d81d8..8debafffa 100644 --- a/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py +++ b/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/__init__.py @@ -1,5 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 - -from __future__ import annotations +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py b/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py index 2ddf9ad8b..5d51409c0 100644 --- a/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py +++ b/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/evaluate/cross_validate.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/ml/unit/execution/evaluate/cross_validate.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py b/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py index 7d5f1ee5d..23da5aa3f 100644 --- a/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py +++ b/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/initialize.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/ml/unit/execution/initialize.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/score.py b/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/score.py index 4c7c779d8..6082d4577 100644 --- a/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/score.py +++ b/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/score.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/ml/unit/execution/score.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/train.py b/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/train.py index 89c5ee06c..2618aa1b9 100644 --- a/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/train.py +++ b/src/py/mat3ra/esse/models/software_directory/ml/unit/execution/train.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/ml/unit/execution/train.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py b/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py index c25adab1b..031765c76 100644 --- a/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py +++ b/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/ml/unit/processing.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py b/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py index 9e57f89ac..96cd84ba4 100644 --- a/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py +++ b/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/ml/unit/processing/data_transformation.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py b/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py index ce0de5983..008c31ed4 100644 --- a/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py +++ b/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/manipulation.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/ml/unit/processing/data_transformation/manipulation.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py b/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py index d6af3d840..8276d79ab 100644 --- a/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py +++ b/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/data_transformation/scale_and_reduce.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/ml/unit/processing/data_transformation/scale_and_reduce.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py b/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py index f688ef40b..1d34c6b07 100644 --- a/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py +++ b/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/ml/unit/processing/feature_selection.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py b/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py index 29cda9ccb..ceb03d12d 100644 --- a/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py +++ b/src/py/mat3ra/esse/models/software_directory/ml/unit/processing/feature_selection/filter_based.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/ml/unit/processing/feature_selection/filter_based.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/modeling/__init__.py b/src/py/mat3ra/esse/models/software_directory/modeling/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/software_directory/modeling/__init__.py +++ b/src/py/mat3ra/esse/models/software_directory/modeling/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/software_directory/modeling/deepmd.py b/src/py/mat3ra/esse/models/software_directory/modeling/deepmd.py index 8325ca2f7..5bf6d33ed 100644 --- a/src/py/mat3ra/esse/models/software_directory/modeling/deepmd.py +++ b/src/py/mat3ra/esse/models/software_directory/modeling/deepmd.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/modeling/deepmd.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/modeling/espresso/__init__.py b/src/py/mat3ra/esse/models/software_directory/modeling/espresso/__init__.py index deec534b3..ab80f1ca3 100644 --- a/src/py/mat3ra/esse/models/software_directory/modeling/espresso/__init__.py +++ b/src/py/mat3ra/esse/models/software_directory/modeling/espresso/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/modeling/espresso.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/modeling/espresso/arguments.py b/src/py/mat3ra/esse/models/software_directory/modeling/espresso/arguments.py index 01d15c69c..be86b3bd3 100644 --- a/src/py/mat3ra/esse/models/software_directory/modeling/espresso/arguments.py +++ b/src/py/mat3ra/esse/models/software_directory/modeling/espresso/arguments.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/modeling/espresso/arguments.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/modeling/nwchem.py b/src/py/mat3ra/esse/models/software_directory/modeling/nwchem.py index abac8183b..5f2d0514e 100644 --- a/src/py/mat3ra/esse/models/software_directory/modeling/nwchem.py +++ b/src/py/mat3ra/esse/models/software_directory/modeling/nwchem.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/modeling/nwchem.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/modeling/unit/__init__.py b/src/py/mat3ra/esse/models/software_directory/modeling/unit/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/software_directory/modeling/unit/__init__.py +++ b/src/py/mat3ra/esse/models/software_directory/modeling/unit/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/software_directory/modeling/unit/execution.py b/src/py/mat3ra/esse/models/software_directory/modeling/unit/execution.py index 1e9ddf508..e7b0f877c 100644 --- a/src/py/mat3ra/esse/models/software_directory/modeling/unit/execution.py +++ b/src/py/mat3ra/esse/models/software_directory/modeling/unit/execution.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/modeling/unit/execution.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/modeling/vasp.py b/src/py/mat3ra/esse/models/software_directory/modeling/vasp.py index c0d0a9eb5..6e984aaa2 100644 --- a/src/py/mat3ra/esse/models/software_directory/modeling/vasp.py +++ b/src/py/mat3ra/esse/models/software_directory/modeling/vasp.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/modeling/vasp.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/scripting/__init__.py b/src/py/mat3ra/esse/models/software_directory/scripting/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/software_directory/scripting/__init__.py +++ b/src/py/mat3ra/esse/models/software_directory/scripting/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/software_directory/scripting/jupyter_lab.py b/src/py/mat3ra/esse/models/software_directory/scripting/jupyter_lab.py index bc29280e6..ef78086fc 100644 --- a/src/py/mat3ra/esse/models/software_directory/scripting/jupyter_lab.py +++ b/src/py/mat3ra/esse/models/software_directory/scripting/jupyter_lab.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/scripting/jupyter_lab.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/scripting/python.py b/src/py/mat3ra/esse/models/software_directory/scripting/python.py index 67e44a09d..2b7d461f9 100644 --- a/src/py/mat3ra/esse/models/software_directory/scripting/python.py +++ b/src/py/mat3ra/esse/models/software_directory/scripting/python.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/scripting/python.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/scripting/shell.py b/src/py/mat3ra/esse/models/software_directory/scripting/shell.py index 068ee5c57..33c77bbed 100644 --- a/src/py/mat3ra/esse/models/software_directory/scripting/shell.py +++ b/src/py/mat3ra/esse/models/software_directory/scripting/shell.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/scripting/shell.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/software_directory/scripting/unit/__init__.py b/src/py/mat3ra/esse/models/software_directory/scripting/unit/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/software_directory/scripting/unit/__init__.py +++ b/src/py/mat3ra/esse/models/software_directory/scripting/unit/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/software_directory/scripting/unit/execution.py b/src/py/mat3ra/esse/models/software_directory/scripting/unit/execution.py index c710520b7..7ad94d843 100644 --- a/src/py/mat3ra/esse/models/software_directory/scripting/unit/execution.py +++ b/src/py/mat3ra/esse/models/software_directory/scripting/unit/execution.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: software_directory/scripting/unit/execution.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/__init__.py b/src/py/mat3ra/esse/models/system/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/system/__init__.py +++ b/src/py/mat3ra/esse/models/system/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/system/_material.py b/src/py/mat3ra/esse/models/system/_material.py index ecf68698d..2e6a3fb0d 100644 --- a/src/py/mat3ra/esse/models/system/_material.py +++ b/src/py/mat3ra/esse/models/system/_material.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/_material.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/_parent_job.py b/src/py/mat3ra/esse/models/system/_parent_job.py index b1d4bea55..b27d3cf54 100644 --- a/src/py/mat3ra/esse/models/system/_parent_job.py +++ b/src/py/mat3ra/esse/models/system/_parent_job.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/_parent_job.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/_project.py b/src/py/mat3ra/esse/models/system/_project.py index 2417effc6..443e84e38 100644 --- a/src/py/mat3ra/esse/models/system/_project.py +++ b/src/py/mat3ra/esse/models/system/_project.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/_project.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/bankable.py b/src/py/mat3ra/esse/models/system/bankable.py index 9b624b847..66462518b 100644 --- a/src/py/mat3ra/esse/models/system/bankable.py +++ b/src/py/mat3ra/esse/models/system/bankable.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/bankable.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/consistency_check.py b/src/py/mat3ra/esse/models/system/consistency_check.py index 1efa08440..e87f60c75 100644 --- a/src/py/mat3ra/esse/models/system/consistency_check.py +++ b/src/py/mat3ra/esse/models/system/consistency_check.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/consistency_check.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/creator.py b/src/py/mat3ra/esse/models/system/creator.py index 66010b325..d5b9ecbfb 100644 --- a/src/py/mat3ra/esse/models/system/creator.py +++ b/src/py/mat3ra/esse/models/system/creator.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/creator.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/creator_account.py b/src/py/mat3ra/esse/models/system/creator_account.py index f903fb5c3..a7cb2fc80 100644 --- a/src/py/mat3ra/esse/models/system/creator_account.py +++ b/src/py/mat3ra/esse/models/system/creator_account.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/creator_account.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/database_source.py b/src/py/mat3ra/esse/models/system/database_source.py index 62e30e855..8e0e5beba 100644 --- a/src/py/mat3ra/esse/models/system/database_source.py +++ b/src/py/mat3ra/esse/models/system/database_source.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/database_source.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/defaultable.py b/src/py/mat3ra/esse/models/system/defaultable.py index c6799b639..ef9effb89 100644 --- a/src/py/mat3ra/esse/models/system/defaultable.py +++ b/src/py/mat3ra/esse/models/system/defaultable.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/defaultable.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/description.py b/src/py/mat3ra/esse/models/system/description.py index 16e0d4762..b2e9a9933 100644 --- a/src/py/mat3ra/esse/models/system/description.py +++ b/src/py/mat3ra/esse/models/system/description.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/description.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/entity_reference.py b/src/py/mat3ra/esse/models/system/entity_reference.py index 39f806f44..247a6f517 100644 --- a/src/py/mat3ra/esse/models/system/entity_reference.py +++ b/src/py/mat3ra/esse/models/system/entity_reference.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/entity_reference.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/file_source.py b/src/py/mat3ra/esse/models/system/file_source.py index aaab63b36..8cec717d1 100644 --- a/src/py/mat3ra/esse/models/system/file_source.py +++ b/src/py/mat3ra/esse/models/system/file_source.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/file_source.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/history.py b/src/py/mat3ra/esse/models/system/history.py index 88beb5a72..74429179b 100644 --- a/src/py/mat3ra/esse/models/system/history.py +++ b/src/py/mat3ra/esse/models/system/history.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/history.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/iframe_message.py b/src/py/mat3ra/esse/models/system/iframe_message.py index 807b73c8e..4d450f1e7 100644 --- a/src/py/mat3ra/esse/models/system/iframe_message.py +++ b/src/py/mat3ra/esse/models/system/iframe_message.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/iframe_message.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/in_set.py b/src/py/mat3ra/esse/models/system/in_set.py index a9343428d..236b9967e 100644 --- a/src/py/mat3ra/esse/models/system/in_set.py +++ b/src/py/mat3ra/esse/models/system/in_set.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/in_set.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/is_multi_material.py b/src/py/mat3ra/esse/models/system/is_multi_material.py index bc4ea903f..604153fc8 100644 --- a/src/py/mat3ra/esse/models/system/is_multi_material.py +++ b/src/py/mat3ra/esse/models/system/is_multi_material.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/is_multi_material.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/is_outdated.py b/src/py/mat3ra/esse/models/system/is_outdated.py index 1c4fd77cb..e3f3c375f 100644 --- a/src/py/mat3ra/esse/models/system/is_outdated.py +++ b/src/py/mat3ra/esse/models/system/is_outdated.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/is_outdated.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/job_extended.py b/src/py/mat3ra/esse/models/system/job_extended.py index dc78536c6..0383a0848 100644 --- a/src/py/mat3ra/esse/models/system/job_extended.py +++ b/src/py/mat3ra/esse/models/system/job_extended.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/job_extended.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/message.py b/src/py/mat3ra/esse/models/system/message.py index 9f67b8541..332904d29 100644 --- a/src/py/mat3ra/esse/models/system/message.py +++ b/src/py/mat3ra/esse/models/system/message.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/message.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/metadata.py b/src/py/mat3ra/esse/models/system/metadata.py index f04d57658..3c27801fe 100644 --- a/src/py/mat3ra/esse/models/system/metadata.py +++ b/src/py/mat3ra/esse/models/system/metadata.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/metadata.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/name.py b/src/py/mat3ra/esse/models/system/name.py index 5e5837e66..895d9b936 100644 --- a/src/py/mat3ra/esse/models/system/name.py +++ b/src/py/mat3ra/esse/models/system/name.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/name.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/owner.py b/src/py/mat3ra/esse/models/system/owner.py index a61c0383c..7af739ee2 100644 --- a/src/py/mat3ra/esse/models/system/owner.py +++ b/src/py/mat3ra/esse/models/system/owner.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/owner.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/path.py b/src/py/mat3ra/esse/models/system/path.py index 76d057585..f760de2b0 100644 --- a/src/py/mat3ra/esse/models/system/path.py +++ b/src/py/mat3ra/esse/models/system/path.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/path.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/path_entity.py b/src/py/mat3ra/esse/models/system/path_entity.py index c0b91a840..7ac1c9412 100644 --- a/src/py/mat3ra/esse/models/system/path_entity.py +++ b/src/py/mat3ra/esse/models/system/path_entity.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/path_entity.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/schema_version.py b/src/py/mat3ra/esse/models/system/schema_version.py index b4a3e4f62..8c7941dcb 100644 --- a/src/py/mat3ra/esse/models/system/schema_version.py +++ b/src/py/mat3ra/esse/models/system/schema_version.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/schema_version.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/scope.py b/src/py/mat3ra/esse/models/system/scope.py index 62a924e84..0915943e7 100644 --- a/src/py/mat3ra/esse/models/system/scope.py +++ b/src/py/mat3ra/esse/models/system/scope.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/scope.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/set.py b/src/py/mat3ra/esse/models/system/set.py index 0add59ce5..55eac5cfe 100644 --- a/src/py/mat3ra/esse/models/system/set.py +++ b/src/py/mat3ra/esse/models/system/set.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/set.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/sharing.py b/src/py/mat3ra/esse/models/system/sharing.py index e9c163453..6b0e995a8 100644 --- a/src/py/mat3ra/esse/models/system/sharing.py +++ b/src/py/mat3ra/esse/models/system/sharing.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/sharing.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/soft_removable.py b/src/py/mat3ra/esse/models/system/soft_removable.py index de4eae2e8..def5f687f 100644 --- a/src/py/mat3ra/esse/models/system/soft_removable.py +++ b/src/py/mat3ra/esse/models/system/soft_removable.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/soft_removable.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/status.py b/src/py/mat3ra/esse/models/system/status.py index e95a7b491..02e26daf9 100644 --- a/src/py/mat3ra/esse/models/system/status.py +++ b/src/py/mat3ra/esse/models/system/status.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/status.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/tags.py b/src/py/mat3ra/esse/models/system/tags.py index 138ec4993..feb532d19 100644 --- a/src/py/mat3ra/esse/models/system/tags.py +++ b/src/py/mat3ra/esse/models/system/tags.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/tags.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/system/timestampable.py b/src/py/mat3ra/esse/models/system/timestampable.py index 4168a068d..80bd69498 100644 --- a/src/py/mat3ra/esse/models/system/timestampable.py +++ b/src/py/mat3ra/esse/models/system/timestampable.py @@ -1,20 +1,21 @@ # generated by datamodel-codegen: # filename: system/timestampable.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations +from datetime import datetime from typing import Optional -from pydantic import AwareDatetime, BaseModel +from pydantic import BaseModel class TimestampableEntitySchema(BaseModel): - createdAt: Optional[AwareDatetime] = None + createdAt: Optional[datetime] = None """ entity creation time """ - updatedAt: Optional[AwareDatetime] = None + updatedAt: Optional[datetime] = None """ entity last modification time """ diff --git a/src/py/mat3ra/esse/models/system/use_values.py b/src/py/mat3ra/esse/models/system/use_values.py index 7f465e2fb..6f81219f8 100644 --- a/src/py/mat3ra/esse/models/system/use_values.py +++ b/src/py/mat3ra/esse/models/system/use_values.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: system/use_values.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024.3.13/__init__.py b/src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/__init__.py similarity index 71% rename from src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024.3.13/__init__.py rename to src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024.3.13/__init__.py +++ b/src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024.3.13/atoms.py b/src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/atoms.py similarity index 86% rename from src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024.3.13/atoms.py rename to src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/atoms.py index e2d681738..1adeb067f 100644 --- a/src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024.3.13/atoms.py +++ b/src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/atoms.py @@ -1,16 +1,16 @@ # generated by datamodel-codegen: # filename: 3pse/db/nist_jarvis/2024.3.13/atoms.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations -from typing import Any, List, Optional +from typing import List, Optional from pydantic import BaseModel, ConfigDict, Field, RootModel -class ArrayOf3NumberElementsSchema(RootModel[List[Any]]): - root: List[Any] = Field(..., title="array of 3 number elements schema") +class ArrayOf3NumberElementsSchema(RootModel[List[float]]): + root: List[float] = Field(..., title="array of 3 number elements schema") class NISTJARVISAtomsSchema(BaseModel): diff --git a/src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024.3.13/db_entry.py b/src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/db_entry.py similarity index 89% rename from src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024.3.13/db_entry.py rename to src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/db_entry.py index a273f07fb..35c86aa05 100644 --- a/src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024.3.13/db_entry.py +++ b/src/py/mat3ra/esse/models/third_party/db/nist_jarvis/2024_3.13/db_entry.py @@ -1,16 +1,16 @@ # generated by datamodel-codegen: # filename: 3pse/db/nist_jarvis/2024.3.13/db_entry.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations -from typing import Any, List, Optional +from typing import List, Optional from pydantic import BaseModel, ConfigDict, Field, RootModel -class ArrayOf3NumberElementsSchema(RootModel[List[Any]]): - root: List[Any] = Field(..., title="array of 3 number elements schema") +class ArrayOf3NumberElementsSchema(RootModel[List[float]]): + root: List[float] = Field(..., title="array of 3 number elements schema") class NISTJARVISAtomsSchema(BaseModel): diff --git a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/__init__.py b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/__init__.py +++ b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/__init__.py b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/__init__.py index 6f4fc34ef..91b201446 100644 --- a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/__init__.py +++ b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: 3pse/file/applications/espresso/7.2/pw.x.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_positions.py b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_positions.py index d130969de..c7cc09dcf 100644 --- a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_positions.py +++ b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_positions.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: 3pse/file/applications/espresso/7.2/pw.x/atomic_positions.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_species.py b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_species.py index 758368cb7..4fae76534 100644 --- a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_species.py +++ b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/atomic_species.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: 3pse/file/applications/espresso/7.2/pw.x/atomic_species.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell.py b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell.py index b35ce9d53..8bc84ef00 100644 --- a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell.py +++ b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: 3pse/file/applications/espresso/7.2/pw.x/cell.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell_parameters.py b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell_parameters.py index f16d28ca0..2bd3a1818 100644 --- a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell_parameters.py +++ b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/cell_parameters.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: 3pse/file/applications/espresso/7.2/pw.x/cell_parameters.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/control.py b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/control.py index c20b279f3..efd733c82 100644 --- a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/control.py +++ b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/control.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: 3pse/file/applications/espresso/7.2/pw.x/control.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/electrons.py b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/electrons.py index e2b512449..25cf3f220 100644 --- a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/electrons.py +++ b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/electrons.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: 3pse/file/applications/espresso/7.2/pw.x/electrons.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/hubbard.py b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/hubbard.py index 23b472c61..4a228bd6b 100644 --- a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/hubbard.py +++ b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/hubbard.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: 3pse/file/applications/espresso/7.2/pw.x/hubbard.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/ions.py b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/ions.py index 3587c79fa..7ad6d950a 100644 --- a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/ions.py +++ b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/ions.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: 3pse/file/applications/espresso/7.2/pw.x/ions.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/k_points.py b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/k_points.py index 1d139d820..272ebc0da 100644 --- a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/k_points.py +++ b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/k_points.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: 3pse/file/applications/espresso/7.2/pw.x/k_points.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/system.py b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/system.py index c2b0c162d..571258339 100644 --- a/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/system.py +++ b/src/py/mat3ra/esse/models/third_party/file/applications/espresso/7.2/pw.x/system.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: 3pse/file/applications/espresso/7.2/pw.x/system.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/__init__.py b/src/py/mat3ra/esse/models/workflow/__init__.py index 31edac61b..9ebb0e52b 100644 --- a/src/py/mat3ra/esse/models/workflow/__init__.py +++ b/src/py/mat3ra/esse/models/workflow/__init__.py @@ -1,14 +1,13 @@ # generated by datamodel-codegen: # filename: workflow.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations from enum import Enum -from typing import Any, Dict, List, Optional, Union +from typing import Any, Dict, List, Literal, Optional, Union from pydantic import BaseModel, ConfigDict, Field, RootModel, conint -from typing_extensions import Literal class Type(Enum): diff --git a/src/py/mat3ra/esse/models/workflow/base.py b/src/py/mat3ra/esse/models/workflow/base.py index 0500810cd..41c31da5f 100644 --- a/src/py/mat3ra/esse/models/workflow/base.py +++ b/src/py/mat3ra/esse/models/workflow/base.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/base.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/base_flow.py b/src/py/mat3ra/esse/models/workflow/base_flow.py index 8edf53034..9a455ae91 100644 --- a/src/py/mat3ra/esse/models/workflow/base_flow.py +++ b/src/py/mat3ra/esse/models/workflow/base_flow.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/base_flow.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/scope.py b/src/py/mat3ra/esse/models/workflow/scope.py index f8549b880..3a8dd8bad 100644 --- a/src/py/mat3ra/esse/models/workflow/scope.py +++ b/src/py/mat3ra/esse/models/workflow/scope.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/scope.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/subworkflow/__init__.py b/src/py/mat3ra/esse/models/workflow/subworkflow/__init__.py index 82ba02f6a..785363848 100644 --- a/src/py/mat3ra/esse/models/workflow/subworkflow/__init__.py +++ b/src/py/mat3ra/esse/models/workflow/subworkflow/__init__.py @@ -1,14 +1,13 @@ # generated by datamodel-codegen: # filename: workflow/subworkflow.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations from enum import Enum -from typing import Any, Dict, List, Optional, Union +from typing import Any, Dict, List, Literal, Optional, Union from pydantic import BaseModel, ConfigDict, Field, RootModel, conint -from typing_extensions import Literal class Type(Enum): diff --git a/src/py/mat3ra/esse/models/workflow/subworkflow/unit.py b/src/py/mat3ra/esse/models/workflow/subworkflow/unit.py index 49f65cd89..666a6ae26 100644 --- a/src/py/mat3ra/esse/models/workflow/subworkflow/unit.py +++ b/src/py/mat3ra/esse/models/workflow/subworkflow/unit.py @@ -1,14 +1,13 @@ # generated by datamodel-codegen: # filename: workflow/subworkflow/unit.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations from enum import Enum -from typing import Any, Dict, List, Optional, Union +from typing import Any, Dict, List, Literal, Optional, Union from pydantic import BaseModel, ConfigDict, Field, RootModel -from typing_extensions import Literal class Type(Enum): diff --git a/src/py/mat3ra/esse/models/workflow/unit/__init__.py b/src/py/mat3ra/esse/models/workflow/unit/__init__.py index ed224d2f5..4105236a3 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/__init__.py +++ b/src/py/mat3ra/esse/models/workflow/unit/__init__.py @@ -1,14 +1,13 @@ # generated by datamodel-codegen: # filename: workflow/unit.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations from enum import Enum -from typing import Any, Dict, List, Optional, Union +from typing import Any, Dict, List, Literal, Optional, Union from pydantic import BaseModel, ConfigDict, Field, RootModel -from typing_extensions import Literal class Type(Enum): diff --git a/src/py/mat3ra/esse/models/workflow/unit/assertion.py b/src/py/mat3ra/esse/models/workflow/unit/assertion.py index f49b2746f..546c7167f 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/assertion.py +++ b/src/py/mat3ra/esse/models/workflow/unit/assertion.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/assertion.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/assignment.py b/src/py/mat3ra/esse/models/workflow/unit/assignment.py index 961ec0ec9..26623c354 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/assignment.py +++ b/src/py/mat3ra/esse/models/workflow/unit/assignment.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/assignment.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/base.py b/src/py/mat3ra/esse/models/workflow/unit/base.py index 1e1c5c3c5..32ec72926 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/base.py +++ b/src/py/mat3ra/esse/models/workflow/unit/base.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/base.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/condition.py b/src/py/mat3ra/esse/models/workflow/unit/condition.py index 203b81fdd..256030daf 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/condition.py +++ b/src/py/mat3ra/esse/models/workflow/unit/condition.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/condition.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/execution.py b/src/py/mat3ra/esse/models/workflow/unit/execution.py index e8f3abca8..b1d35ffbc 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/execution.py +++ b/src/py/mat3ra/esse/models/workflow/unit/execution.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/execution.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/input/__init__.py b/src/py/mat3ra/esse/models/workflow/unit/input/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/input/__init__.py +++ b/src/py/mat3ra/esse/models/workflow/unit/input/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/workflow/unit/input/_input.py b/src/py/mat3ra/esse/models/workflow/unit/input/_input.py index 0ce573f81..c95d06b56 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/input/_input.py +++ b/src/py/mat3ra/esse/models/workflow/unit/input/_input.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/input/_input.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/input/_inputItem.py b/src/py/mat3ra/esse/models/workflow/unit/input/_inputItem.py index 164aece23..fc76ef729 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/input/_inputItem.py +++ b/src/py/mat3ra/esse/models/workflow/unit/input/_inputItem.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/input/_inputItem.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/input/_inputItemId.py b/src/py/mat3ra/esse/models/workflow/unit/input/_inputItemId.py index 82dade2af..01e2ed19e 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/input/_inputItemId.py +++ b/src/py/mat3ra/esse/models/workflow/unit/input/_inputItemId.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/input/_inputItemId.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/input/_inputItemScope.py b/src/py/mat3ra/esse/models/workflow/unit/input/_inputItemScope.py index c1f405cba..248658965 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/input/_inputItemScope.py +++ b/src/py/mat3ra/esse/models/workflow/unit/input/_inputItemScope.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/input/_inputItemScope.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/input/_map_input/__init__.py b/src/py/mat3ra/esse/models/workflow/unit/input/_map_input/__init__.py index b94fc6193..f1368a02e 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/input/_map_input/__init__.py +++ b/src/py/mat3ra/esse/models/workflow/unit/input/_map_input/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/input/_map_input.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/input/_map_input/values.py b/src/py/mat3ra/esse/models/workflow/unit/input/_map_input/values.py index e21665f68..927cc9b40 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/input/_map_input/values.py +++ b/src/py/mat3ra/esse/models/workflow/unit/input/_map_input/values.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/input/_map_input/values.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/io/__init__.py b/src/py/mat3ra/esse/models/workflow/unit/io/__init__.py index a03c516b9..e3474096f 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/io/__init__.py +++ b/src/py/mat3ra/esse/models/workflow/unit/io/__init__.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/io.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/io/api.py b/src/py/mat3ra/esse/models/workflow/unit/io/api.py index e0167101c..8ffa1a3dc 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/io/api.py +++ b/src/py/mat3ra/esse/models/workflow/unit/io/api.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/io/api.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/io/db.py b/src/py/mat3ra/esse/models/workflow/unit/io/db.py index 9f38e7c1b..8fb8327ee 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/io/db.py +++ b/src/py/mat3ra/esse/models/workflow/unit/io/db.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/io/db.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/io/object_storage.py b/src/py/mat3ra/esse/models/workflow/unit/io/object_storage.py index c4a6277b8..99120de07 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/io/object_storage.py +++ b/src/py/mat3ra/esse/models/workflow/unit/io/object_storage.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/io/object_storage.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/map.py b/src/py/mat3ra/esse/models/workflow/unit/map.py index 0071f52ff..b3d55a553 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/map.py +++ b/src/py/mat3ra/esse/models/workflow/unit/map.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/map.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/processing.py b/src/py/mat3ra/esse/models/workflow/unit/processing.py index 61b5a9008..9f08a21b4 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/processing.py +++ b/src/py/mat3ra/esse/models/workflow/unit/processing.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/processing.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/reduce.py b/src/py/mat3ra/esse/models/workflow/unit/reduce.py index f5a2061bf..366fbc75e 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/reduce.py +++ b/src/py/mat3ra/esse/models/workflow/unit/reduce.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/reduce.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/runtime/__init__.py b/src/py/mat3ra/esse/models/workflow/unit/runtime/__init__.py index 074bbb9d0..8debafffa 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/runtime/__init__.py +++ b/src/py/mat3ra/esse/models/workflow/unit/runtime/__init__.py @@ -1,3 +1,3 @@ # generated by datamodel-codegen: # filename: schema -# version: 0.25.5 +# version: 0.26.5 diff --git a/src/py/mat3ra/esse/models/workflow/unit/runtime/_runtime_item_full_object.py b/src/py/mat3ra/esse/models/workflow/unit/runtime/_runtime_item_full_object.py index 97f1093c2..519de939b 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/runtime/_runtime_item_full_object.py +++ b/src/py/mat3ra/esse/models/workflow/unit/runtime/_runtime_item_full_object.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/runtime/_runtime_item_full_object.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py b/src/py/mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py index abb445e75..5d9b642e8 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py +++ b/src/py/mat3ra/esse/models/workflow/unit/runtime/_runtime_item_name_object.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/runtime/_runtime_item_name_object.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py b/src/py/mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py index 45351718d..62a923907 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py +++ b/src/py/mat3ra/esse/models/workflow/unit/runtime/_runtime_item_string.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/runtime/_runtime_item_string.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/runtime/runtime_item.py b/src/py/mat3ra/esse/models/workflow/unit/runtime/runtime_item.py index e7cf8daba..8bfefa016 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/runtime/runtime_item.py +++ b/src/py/mat3ra/esse/models/workflow/unit/runtime/runtime_item.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/runtime/runtime_item.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/runtime/runtime_items.py b/src/py/mat3ra/esse/models/workflow/unit/runtime/runtime_items.py index fc9c8b158..1a3269dc1 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/runtime/runtime_items.py +++ b/src/py/mat3ra/esse/models/workflow/unit/runtime/runtime_items.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/runtime/runtime_items.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations diff --git a/src/py/mat3ra/esse/models/workflow/unit/subworkflow.py b/src/py/mat3ra/esse/models/workflow/unit/subworkflow.py index 73f703ce0..7ee0e5cad 100644 --- a/src/py/mat3ra/esse/models/workflow/unit/subworkflow.py +++ b/src/py/mat3ra/esse/models/workflow/unit/subworkflow.py @@ -1,6 +1,6 @@ # generated by datamodel-codegen: # filename: workflow/unit/subworkflow.json -# version: 0.25.5 +# version: 0.26.5 from __future__ import annotations From b49e7286ff0dc34f79ec53b0dc40f84e377a93ae Mon Sep 17 00:00:00 2001 From: Pranab Das <31024886+pranabdas@users.noreply.github.com> Date: Wed, 22 Jan 2025 23:40:53 +0800 Subject: [PATCH 2/9] SOF-7449: add .venv dir to gitignore as per pre-commit script --- .gitignore | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/.gitignore b/.gitignore index 4cd289d62..2c9d07b1e 100644 --- a/.gitignore +++ b/.gitignore @@ -4,7 +4,7 @@ Vagrantfile htmlcov_* coverage_*.xml -venv*/ +.venv/ .coverage *.gem From acc61a05334f6c8fb96cce528c47cab358bce096 Mon Sep 17 00:00:00 2001 From: Pranab Das <31024886+pranabdas@users.noreply.github.com> Date: Wed, 22 Jan 2025 23:41:55 +0800 Subject: [PATCH 3/9] SOF-7449: include pre-commit in dev dependency --- package-lock.json | 7750 ++++++++++++++++++++++++++++++--------------- pyproject.toml | 3 +- 2 files changed, 5233 insertions(+), 2520 deletions(-) diff --git a/package-lock.json b/package-lock.json index adaf48eb9..3f517fb07 100644 --- a/package-lock.json +++ b/package-lock.json @@ -1,31 +1,94 @@ { "name": "@mat3ra/esse", "version": "0.0.0", - "lockfileVersion": 1, + "lockfileVersion": 3, "requires": true, - "dependencies": { - "@aashutoshrathi/word-wrap": { + "packages": { + "": { + "name": "@mat3ra/esse", + "version": "0.0.0", + "license": "Apache-2.0", + "dependencies": { + "@babel/cli": "7.16.0", + "@babel/core": "7.24.1", + "@babel/eslint-parser": "7.16.3", + "@babel/plugin-proposal-class-properties": "7.16.0", + "@babel/preset-env": "7.16.4", + "@babel/preset-react": "7.16.7", + "@babel/preset-typescript": "^7.22.5", + "@babel/register": "^7.16.0", + "@babel/runtime-corejs3": "7.16.8", + "@types/chai": "^4.3.11", + "@types/js-yaml": "^4.0.9", + "@types/json-schema-merge-allof": "^0.6.5", + "@types/mocha": "^10.0.6", + "ajv": "^8.12.0", + "ajv-formats": "^2.1.1", + "js-yaml": "^4.1.0", + "json-schema": "^0.4.0", + "json-schema-deref-sync": "0.14.0", + "json-schema-merge-allof": "^0.8.1", + "json-schema-to-typescript": "^13.1.2", + "lodash": "4.17.21" + }, + "devDependencies": { + "@exabyte-io/eslint-config": "^2023.8.29-1", + "@mat3ra/tsconfig": "^2024.6.3-0", + "@typescript-eslint/eslint-plugin": "^5.9.1", + "@typescript-eslint/parser": "^5.9.1", + "chai": "4.3.4", + "eslint": "^7.32.0", + "eslint-config-airbnb": "^19.0.2", + "eslint-config-prettier": "^8.5.0", + "eslint-import-resolver-exports": "^1.0.0-beta.5", + "eslint-import-resolver-meteor": "^0.4.0", + "eslint-import-resolver-node": "^0.3.9", + "eslint-plugin-import": "^2.25.3", + "eslint-plugin-jsdoc": "^37.1.0", + "eslint-plugin-jsx-a11y": "^6.5.1", + "eslint-plugin-mui-path-imports": "0.0.15", + "eslint-plugin-prettier": "^4.2.1", + "eslint-plugin-react": "^7.30.0", + "eslint-plugin-react-hooks": "^4.3.0", + "eslint-plugin-simple-import-sort": "^7.0.0", + "husky": "^7.0.4", + "lint-staged": "^12.1.2", + "mocha": "10.3.0", + "nyc": "15.1.0", + "prettier": "^2.5.1", + "prettyjson": "^1.1.3", + "ts-node": 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true, + "license": "MIT", + "engines": { + "node": ">= 0.4.0" + } + }, "node_modules/has-bigints": { "version": "1.0.2", "resolved": "https://registry.npmjs.org/has-bigints/-/has-bigints-1.0.2.tgz", @@ -5686,21 +5616,6 @@ "url": "https://github.com/sponsors/ljharb" } }, - "node_modules/is-async-function": { - "version": "2.0.0", - "resolved": "https://registry.npmjs.org/is-async-function/-/is-async-function-2.0.0.tgz", - "integrity": "sha512-Y1JXKrfykRJGdlDwdKlLpLyMIiWqWvuSd17TvZk68PLAOGOoF4Xyav1z0Xhoi+gCYjZVeC5SI+hYFOfvXmGRCA==", - "dev": true, - "dependencies": { - "has-tostringtag": "^1.0.0" - }, - "engines": { - "node": ">= 0.4" - }, - "funding": { - "url": "https://github.com/sponsors/ljharb" - } - }, "node_modules/is-bigint": { "version": "1.0.4", "resolved": "https://registry.npmjs.org/is-bigint/-/is-bigint-1.0.4.tgz", @@ -5807,18 +5722,6 @@ "node": ">=0.10.0" } }, - "node_modules/is-finalizationregistry": { - "version": "1.0.2", - "resolved": 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}, "node_modules/is-glob": { "version": "4.0.3", "resolved": "https://registry.npmjs.org/is-glob/-/is-glob-4.0.3.tgz", @@ -5883,18 +5771,6 @@ "node": ">=0.10.0" } }, - "node_modules/is-map": { - "version": "2.0.3", - "resolved": "https://registry.npmjs.org/is-map/-/is-map-2.0.3.tgz", - "integrity": "sha512-1Qed0/Hr2m+YqxnM09CjA2d/i6YZNfF6R2oRAOj36eUdS6qIV/huPJNSEpKbupewFs+ZsJlxsjjPbc0/afW6Lw==", - "dev": true, - "engines": { - "node": ">= 0.4" - }, - "funding": { - "url": "https://github.com/sponsors/ljharb" - } - }, "node_modules/is-negative-zero": { "version": "2.0.3", "resolved": "https://registry.npmjs.org/is-negative-zero/-/is-negative-zero-2.0.3.tgz", @@ -5972,18 +5848,6 @@ "url": "https://github.com/sponsors/ljharb" } }, - "node_modules/is-set": { - "version": "2.0.3", - "resolved": "https://registry.npmjs.org/is-set/-/is-set-2.0.3.tgz", - "integrity": "sha512-iPAjerrse27/ygGLxw+EBR9agv9Y6uLeYVJMu+QNCoouJ1/1ri0mGrcWpfCqFZuzzx3WjtwxG098X+n4OuRkPg==", - "dev": true, - "engines": { - "node": ">= 0.4" - }, - "funding": { - "url": "https://github.com/sponsors/ljharb" - } - }, "node_modules/is-shared-array-buffer": { "version": "1.0.3", "resolved": "https://registry.npmjs.org/is-shared-array-buffer/-/is-shared-array-buffer-1.0.3.tgz", @@ -6085,18 +5949,6 @@ "node": ">=0.10.0" } }, - "node_modules/is-weakmap": { - "version": "2.0.2", - "resolved": "https://registry.npmjs.org/is-weakmap/-/is-weakmap-2.0.2.tgz", - "integrity": "sha512-K5pXYOm9wqY1RgjpL3YTkF39tni1XajUIkawTLUo9EZEVUFga5gSQJF8nNS7ZwJQ02y+1YCNYcMh+HIf1ZqE+w==", - "dev": true, - "engines": { - "node": ">= 0.4" - }, - "funding": { - "url": "https://github.com/sponsors/ljharb" - } - }, "node_modules/is-weakref": { "version": "1.0.2", "resolved": "https://registry.npmjs.org/is-weakref/-/is-weakref-1.0.2.tgz", @@ -6109,22 +5961,6 @@ "url": "https://github.com/sponsors/ljharb" } }, - "node_modules/is-weakset": { - "version": "2.0.3", - "resolved": "https://registry.npmjs.org/is-weakset/-/is-weakset-2.0.3.tgz", - 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"resolved": "https://registry.npmjs.org/js-tokens/-/js-tokens-4.0.0.tgz", @@ -6380,6 +6203,7 @@ "resolved": "https://registry.npmjs.org/jsdoc-type-pratt-parser/-/jsdoc-type-pratt-parser-2.2.5.tgz", "integrity": "sha512-2a6eRxSxp1BW040hFvaJxhsCMI9lT8QB8t14t+NY5tC5rckIR0U9cr2tjOeaFirmEOy6MHvmJnY7zTBHq431Lw==", "dev": true, + "license": "MIT", "engines": { "node": ">=12.0.0" } @@ -7683,20 +7507,6 @@ "url": "https://github.com/sponsors/ljharb" } }, - "node_modules/object.groupby": { - "version": "1.0.3", - "resolved": "https://registry.npmjs.org/object.groupby/-/object.groupby-1.0.3.tgz", - "integrity": "sha512-+Lhy3TQTuzXI5hevh8sBGqbmurHbbIjAi0Z4S63nthVLmLxfbj4T54a4CfZrXIrt9iP4mVAPYMo/v99taj3wjQ==", - "dev": true, - "dependencies": { - "call-bind": "^1.0.7", - "define-properties": "^1.2.1", - "es-abstract": "^1.23.2" - }, - "engines": { - "node": ">= 0.4" - } - }, "node_modules/object.hasown": { "version": "1.1.4", "resolved": "https://registry.npmjs.org/object.hasown/-/object.hasown-1.1.4.tgz", @@ -8089,27 +7899,6 @@ "node": ">=8.10.0" } }, - "node_modules/reflect.getprototypeof": { - "version": "1.0.6", - "resolved": "https://registry.npmjs.org/reflect.getprototypeof/-/reflect.getprototypeof-1.0.6.tgz", - "integrity": "sha512-fmfw4XgoDke3kdI6h4xcUz1dG8uaiv5q9gcEwLS4Pnth2kxT+GZ7YehS1JTMGBQmtV7Y4GFGbs2re2NqhdozUg==", - "dev": true, - "dependencies": { - "call-bind": "^1.0.7", - "define-properties": "^1.2.1", - "es-abstract": "^1.23.1", - "es-errors": "^1.3.0", - "get-intrinsic": "^1.2.4", - "globalthis": "^1.0.3", - "which-builtin-type": "^1.1.3" - }, - "engines": { - "node": ">= 0.4" - }, - "funding": { - "url": "https://github.com/sponsors/ljharb" - } - }, "node_modules/regenerate": { "version": "1.4.2", "resolved": "https://registry.npmjs.org/regenerate/-/regenerate-1.4.2.tgz", @@ -9360,50 +9149,6 @@ "url": "https://github.com/sponsors/ljharb" } }, - "node_modules/which-builtin-type": { - "version": 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"sha512-K4jVyjnBdgvc86Y6BkaLZEN933SwYOuBFkdmBu9ZfkcAbdVbpITnDmjvZ/aQjRXQrv5EPkTnD1s39GiiqbngCw==", - "dev": true, - "dependencies": { - "is-map": "^2.0.3", - "is-set": "^2.0.3", - "is-weakmap": "^2.0.2", - "is-weakset": "^2.0.3" - }, - "engines": { - "node": ">= 0.4" - }, - "funding": { - "url": "https://github.com/sponsors/ljharb" - } - }, "node_modules/which-module": { "version": "2.0.1", "resolved": "https://registry.npmjs.org/which-module/-/which-module-2.0.1.tgz", From 4cb1908677efe26bb13209e80b967786368f49e5 Mon Sep 17 00:00:00 2001 From: Pranab Das <31024886+pranabdas@users.noreply.github.com> Date: Thu, 23 Jan 2025 19:31:22 +0800 Subject: [PATCH 5/9] SOF-7449: bump minor deps --- package-lock.json | 3822 ++++++++++++++++++++++++++------------------- package.json | 56 +- 2 files changed, 2286 insertions(+), 1592 deletions(-) diff --git a/package-lock.json b/package-lock.json index 84d9686c7..25f3e05e0 100644 --- a/package-lock.json +++ b/package-lock.json @@ -9,20 +9,20 @@ "version": "0.0.0", "license": "Apache-2.0", "dependencies": { - "@babel/cli": "7.16.0", - "@babel/core": "7.24.1", - "@babel/eslint-parser": "7.16.3", - "@babel/plugin-proposal-class-properties": "7.16.0", - "@babel/preset-env": "7.16.4", - "@babel/preset-react": "7.16.7", - "@babel/preset-typescript": "^7.22.5", - "@babel/register": "^7.16.0", - "@babel/runtime-corejs3": "7.16.8", - "@types/chai": "^4.3.11", + "@babel/cli": "7.26.4", + "@babel/core": "7.26.0", + "@babel/eslint-parser": "7.26.5", + "@babel/plugin-proposal-class-properties": "7.18.6", + "@babel/preset-env": "7.26.0", + "@babel/preset-react": "7.26.3", + "@babel/preset-typescript": "^7.26.0", + "@babel/register": "^7.25.9", + "@babel/runtime-corejs3": "7.26.0", + "@types/chai": "^4.3.20", "@types/js-yaml": "^4.0.9", "@types/json-schema-merge-allof": "^0.6.5", - "@types/mocha": "^10.0.6", - "ajv": "^8.12.0", + "@types/mocha": "^10.0.10", + "ajv": "^8.17.1", "ajv-formats": "^2.1.1", "js-yaml": "^4.1.0", "json-schema": "^0.4.0", @@ -32,33 +32,33 @@ "lodash": "4.17.21" }, "devDependencies": { - "@exabyte-io/eslint-config": "^2023.8.29-1", + "@exabyte-io/eslint-config": "^2025.1.15-0", "@mat3ra/tsconfig": "^2024.6.3-0", - "@typescript-eslint/eslint-plugin": "^5.9.1", - "@typescript-eslint/parser": "^5.9.1", - "chai": "4.3.4", + "@typescript-eslint/eslint-plugin": "^5.62.0", + "@typescript-eslint/parser": "^5.62.0", + "chai": "4.5.0", "eslint": "^7.32.0", - "eslint-config-airbnb": "^19.0.2", - "eslint-config-prettier": "^8.5.0", + "eslint-config-airbnb": "^19.0.4", + "eslint-config-prettier": "^8.10.0", "eslint-import-resolver-exports": "^1.0.0-beta.5", "eslint-import-resolver-meteor": "^0.4.0", "eslint-import-resolver-node": "^0.3.9", - "eslint-plugin-import": "^2.25.3", - "eslint-plugin-jsdoc": "^37.1.0", - "eslint-plugin-jsx-a11y": "^6.5.1", + "eslint-plugin-import": "^2.31.0", + "eslint-plugin-jsdoc": "^50.6.0", + "eslint-plugin-jsx-a11y": "^6.10.2", "eslint-plugin-mui-path-imports": "0.0.15", 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Please use @babel/plugin-transform-class-properties instead.", + "license": "MIT", "dependencies": { - "@babel/helper-plugin-utils": "^7.18.6", - "@babel/plugin-syntax-dynamic-import": "^7.8.3" + "@babel/helper-create-class-features-plugin": "^7.18.6", + "@babel/helper-plugin-utils": "^7.18.6" }, "engines": { "node": ">=6.9.0" @@ -663,15 +625,11 @@ "@babel/core": "^7.0.0-0" } }, - "node_modules/@babel/plugin-proposal-export-namespace-from": { - "version": "7.18.9", - "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-export-namespace-from/-/plugin-proposal-export-namespace-from-7.18.9.tgz", - "integrity": "sha512-k1NtHyOMvlDDFeb9G5PhUXuGj8m/wiwojgQVEhJ/fsVsMCpLyOP4h0uGEjYJKrRI+EVPlb5Jk+Gt9P97lOGwtA==", - "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-export-namespace-from instead.", - "dependencies": { - "@babel/helper-plugin-utils": "^7.18.9", - "@babel/plugin-syntax-export-namespace-from": "^7.8.3" - }, + "node_modules/@babel/plugin-proposal-private-property-in-object": { + "version": "7.21.0-placeholder-for-preset-env.2", + "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-private-property-in-object/-/plugin-proposal-private-property-in-object-7.21.0-placeholder-for-preset-env.2.tgz", + "integrity": "sha512-SOSkfJDddaM7mak6cPEpswyTRnuRltl429hMraQEglW+OkovnCzsiszTmsrlY//qLFjCpQDFRvjdm2wA5pPm9w==", + "license": "MIT", "engines": { "node": ">=6.9.0" }, @@ -679,14 +637,13 @@ "@babel/core": "^7.0.0-0" } }, - "node_modules/@babel/plugin-proposal-json-strings": { - "version": "7.18.6", - "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-json-strings/-/plugin-proposal-json-strings-7.18.6.tgz", - "integrity": "sha512-lr1peyn9kOdbYc0xr0OdHTZ5FMqS6Di+H0Fz2I/JwMzGmzJETNeOFq2pBySw6X/KFL5EWDjlJuMsUGRFb8fQgQ==", - "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-json-strings instead.", + "node_modules/@babel/plugin-syntax-import-assertions": { + "version": "7.26.0", + "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-import-assertions/-/plugin-syntax-import-assertions-7.26.0.tgz", + "integrity": "sha512-QCWT5Hh830hK5EQa7XzuqIkQU9tT/whqbDz7kuaZMHFl1inRRg7JnuAEOQ0Ur0QUl0NufCk1msK2BeY79Aj/eg==", + "license": "MIT", "dependencies": { - "@babel/helper-plugin-utils": "^7.18.6", - "@babel/plugin-syntax-json-strings": "^7.8.3" + "@babel/helper-plugin-utils": "^7.25.9" }, "engines": { "node": ">=6.9.0" @@ -695,14 +652,13 @@ "@babel/core": "^7.0.0-0" } }, - "node_modules/@babel/plugin-proposal-logical-assignment-operators": { - "version": "7.20.7", - "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-logical-assignment-operators/-/plugin-proposal-logical-assignment-operators-7.20.7.tgz", - "integrity": "sha512-y7C7cZgpMIjWlKE5T7eJwp+tnRYM89HmRvWM5EQuB5BoHEONjmQ8lSNmBUwOyy/GFRsohJED51YBF79hE1djug==", - "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-logical-assignment-operators instead.", + "node_modules/@babel/plugin-syntax-import-attributes": { + "version": "7.26.0", + "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-import-attributes/-/plugin-syntax-import-attributes-7.26.0.tgz", + "integrity": "sha512-e2dttdsJ1ZTpi3B9UYGLw41hifAubg19AtCu/2I/F1QNVclOBr1dYpTdmdyZ84Xiz43BS/tCUkMAZNLv12Pi+A==", + "license": "MIT", "dependencies": { - "@babel/helper-plugin-utils": "^7.20.2", - "@babel/plugin-syntax-logical-assignment-operators": "^7.10.4" + "@babel/helper-plugin-utils": "^7.25.9" }, "engines": { "node": ">=6.9.0" @@ -711,14 +667,13 @@ "@babel/core": "^7.0.0-0" } }, - "node_modules/@babel/plugin-proposal-nullish-coalescing-operator": { - "version": "7.18.6", - "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-nullish-coalescing-operator/-/plugin-proposal-nullish-coalescing-operator-7.18.6.tgz", - "integrity": "sha512-wQxQzxYeJqHcfppzBDnm1yAY0jSRkUXR2z8RePZYrKwMKgMlE8+Z6LUno+bd6LvbGh8Gltvy74+9pIYkr+XkKA==", - "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-nullish-coalescing-operator instead.", + "node_modules/@babel/plugin-syntax-jsx": { + "version": "7.25.9", + "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-jsx/-/plugin-syntax-jsx-7.25.9.tgz", + "integrity": "sha512-ld6oezHQMZsZfp6pWtbjaNDF2tiiCYYDqQszHt5VV437lewP9aSi2Of99CK0D0XB21k7FLgnLcmQKyKzynfeAA==", + "license": "MIT", "dependencies": { - "@babel/helper-plugin-utils": "^7.18.6", - "@babel/plugin-syntax-nullish-coalescing-operator": "^7.8.3" + "@babel/helper-plugin-utils": "^7.25.9" }, "engines": { "node": ">=6.9.0" @@ -727,14 +682,13 @@ "@babel/core": "^7.0.0-0" } }, - "node_modules/@babel/plugin-proposal-numeric-separator": { - "version": "7.18.6", - "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-numeric-separator/-/plugin-proposal-numeric-separator-7.18.6.tgz", - "integrity": "sha512-ozlZFogPqoLm8WBr5Z8UckIoE4YQ5KESVcNudyXOR8uqIkliTEgJ3RoketfG6pmzLdeZF0H/wjE9/cCEitBl7Q==", - "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-numeric-separator instead.", + "node_modules/@babel/plugin-syntax-typescript": { + "version": "7.25.9", + "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-typescript/-/plugin-syntax-typescript-7.25.9.tgz", + "integrity": "sha512-hjMgRy5hb8uJJjUcdWunWVcoi9bGpJp8p5Ol1229PoN6aytsLwNMgmdftO23wnCLMfVmTwZDWMPNq/D1SY60JQ==", + "license": "MIT", "dependencies": { - "@babel/helper-plugin-utils": "^7.18.6", - "@babel/plugin-syntax-numeric-separator": "^7.10.4" + "@babel/helper-plugin-utils": "^7.25.9" }, "engines": { "node": ">=6.9.0" @@ -743,33 +697,29 @@ "@babel/core": "^7.0.0-0" } }, - "node_modules/@babel/plugin-proposal-object-rest-spread": { - "version": "7.20.7", - "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-object-rest-spread/-/plugin-proposal-object-rest-spread-7.20.7.tgz", - "integrity": "sha512-d2S98yCiLxDVmBmE8UjGcfPvNEUbA1U5q5WxaWFUGRzJSVAZqm5W6MbPct0jxnegUZ0niLeNX+IOzEs7wYg9Dg==", - "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-object-rest-spread instead.", + "node_modules/@babel/plugin-syntax-unicode-sets-regex": { + "version": "7.18.6", + "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-unicode-sets-regex/-/plugin-syntax-unicode-sets-regex-7.18.6.tgz", + "integrity": "sha512-727YkEAPwSIQTv5im8QHz3upqp92JTWhidIC81Tdx4VJYIte/VndKf1qKrfnnhPLiPghStWfvC/iFaMCQu7Nqg==", + "license": "MIT", "dependencies": { - "@babel/compat-data": "^7.20.5", - "@babel/helper-compilation-targets": "^7.20.7", - "@babel/helper-plugin-utils": "^7.20.2", - "@babel/plugin-syntax-object-rest-spread": "^7.8.3", - "@babel/plugin-transform-parameters": "^7.20.7" + "@babel/helper-create-regexp-features-plugin": "^7.18.6", + "@babel/helper-plugin-utils": "^7.18.6" }, "engines": { "node": ">=6.9.0" }, "peerDependencies": { - "@babel/core": "^7.0.0-0" + "@babel/core": "^7.0.0" } }, - "node_modules/@babel/plugin-proposal-optional-catch-binding": { - "version": "7.18.6", - "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-optional-catch-binding/-/plugin-proposal-optional-catch-binding-7.18.6.tgz", - "integrity": "sha512-Q40HEhs9DJQyaZfUjjn6vE8Cv4GmMHCYuMGIWUnlxH6400VGxOuwWsPt4FxXxJkC/5eOzgn0z21M9gMT4MOhbw==", - "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-optional-catch-binding instead.", + "node_modules/@babel/plugin-transform-arrow-functions": { + "version": "7.25.9", + "resolved": "https://registry.npmjs.org/@babel/plugin-transform-arrow-functions/-/plugin-transform-arrow-functions-7.25.9.tgz", + "integrity": "sha512-6jmooXYIwn9ca5/RylZADJ+EnSxVUS5sjeJ9UPk6RWRzXCmOJCy6dqItPJFpw2cuCangPK4OYr5uhGKcmrm5Qg==", + "license": "MIT", "dependencies": { - "@babel/helper-plugin-utils": "^7.18.6", - "@babel/plugin-syntax-optional-catch-binding": "^7.8.3" + "@babel/helper-plugin-utils": "^7.25.9" }, "engines": { "node": ">=6.9.0" @@ -778,15 +728,15 @@ "@babel/core": "^7.0.0-0" } }, - "node_modules/@babel/plugin-proposal-optional-chaining": { - "version": "7.21.0", - "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-optional-chaining/-/plugin-proposal-optional-chaining-7.21.0.tgz", - "integrity": "sha512-p4zeefM72gpmEe2fkUr/OnOXpWEf8nAgk7ZYVqqfFiyIG7oFfVZcCrU64hWn5xp4tQ9LkV4bTIa5rD0KANpKNA==", - "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-optional-chaining instead.", + "node_modules/@babel/plugin-transform-async-generator-functions": { + "version": "7.25.9", + "resolved": "https://registry.npmjs.org/@babel/plugin-transform-async-generator-functions/-/plugin-transform-async-generator-functions-7.25.9.tgz", + "integrity": "sha512-RXV6QAzTBbhDMO9fWwOmwwTuYaiPbggWQ9INdZqAYeSHyG7FzQ+nOZaUUjNwKv9pV3aE4WFqFm1Hnbci5tBCAw==", + "license": "MIT", "dependencies": { - "@babel/helper-plugin-utils": "^7.20.2", - "@babel/helper-skip-transparent-expression-wrappers": "^7.20.0", - "@babel/plugin-syntax-optional-chaining": "^7.8.3" + "@babel/helper-plugin-utils": "^7.25.9", + "@babel/helper-remap-async-to-generator": "^7.25.9", + "@babel/traverse": "^7.25.9" }, "engines": { "node": ">=6.9.0" @@ -795,14 +745,15 @@ "@babel/core": "^7.0.0-0" } }, - "node_modules/@babel/plugin-proposal-private-methods": { - "version": "7.18.6", - "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-private-methods/-/plugin-proposal-private-methods-7.18.6.tgz", - "integrity": "sha512-nutsvktDItsNn4rpGItSNV2sz1XwS+nfU0Rg8aCx3W3NOKVzdMjJRu0O5OkgDp3ZGICSTbgRpxZoWsxoKRvbeA==", - "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-private-methods instead.", + "node_modules/@babel/plugin-transform-async-to-generator": { + "version": "7.25.9", + "resolved": "https://registry.npmjs.org/@babel/plugin-transform-async-to-generator/-/plugin-transform-async-to-generator-7.25.9.tgz", + "integrity": "sha512-NT7Ejn7Z/LjUH0Gv5KsBCxh7BH3fbLTV0ptHvpeMvrt3cPThHfJfst9Wrb7S8EvJ7vRTFI7z+VAvFVEQn/m5zQ==", + "license": "MIT", "dependencies": { - "@babel/helper-create-class-features-plugin": "^7.18.6", - "@babel/helper-plugin-utils": "^7.18.6" + "@babel/helper-module-imports": "^7.25.9", + "@babel/helper-plugin-utils": "^7.25.9", + "@babel/helper-remap-async-to-generator": "^7.25.9" }, "engines": { "node": ">=6.9.0" @@ -811,16 +762,13 @@ "@babel/core": "^7.0.0-0" } }, - "node_modules/@babel/plugin-proposal-private-property-in-object": { - "version": "7.21.11", - "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-private-property-in-object/-/plugin-proposal-private-property-in-object-7.21.11.tgz", - "integrity": "sha512-0QZ8qP/3RLDVBwBFoWAwCtgcDZJVwA5LUJRZU8x2YFfKNuFq161wK3cuGrALu5yiPu+vzwTAg/sMWVNeWeNyaw==", - "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-private-property-in-object instead.", + "node_modules/@babel/plugin-transform-block-scoped-functions": { + "version": "7.26.5", + "resolved": "https://registry.npmjs.org/@babel/plugin-transform-block-scoped-functions/-/plugin-transform-block-scoped-functions-7.26.5.tgz", + "integrity": "sha512-chuTSY+hq09+/f5lMj8ZSYgCFpppV2CbYrhNFJ1BFoXpiWPnnAb7R0MqrafCpN8E1+YRrtM1MXZHJdIx8B6rMQ==", + "license": "MIT", "dependencies": { - "@babel/helper-annotate-as-pure": "^7.18.6", - "@babel/helper-create-class-features-plugin": "^7.21.0", - "@babel/helper-plugin-utils": "^7.20.2", - "@babel/plugin-syntax-private-property-in-object": "^7.14.5" + "@babel/helper-plugin-utils": "^7.26.5" }, "engines": { "node": ">=6.9.0" @@ -829,50 +777,29 @@ "@babel/core": "^7.0.0-0" } }, - "node_modules/@babel/plugin-proposal-unicode-property-regex": { - "version": "7.18.6", - "resolved": "https://registry.npmjs.org/@babel/plugin-proposal-unicode-property-regex/-/plugin-proposal-unicode-property-regex-7.18.6.tgz", - "integrity": "sha512-2BShG/d5yoZyXZfVePH91urL5wTG6ASZU9M4o03lKK8u8UW1y08OMttBSOADTcJrnPMpvDXRG3G8fyLh4ovs8w==", - "deprecated": "This proposal has been merged to the ECMAScript standard and thus this plugin is no longer maintained. Please use @babel/plugin-transform-unicode-property-regex instead.", + "node_modules/@babel/plugin-transform-block-scoping": { + "version": "7.25.9", + "resolved": "https://registry.npmjs.org/@babel/plugin-transform-block-scoping/-/plugin-transform-block-scoping-7.25.9.tgz", + "integrity": "sha512-1F05O7AYjymAtqbsFETboN1NvBdcnzMerO+zlMyJBEz6WkMdejvGWw9p05iTSjC85RLlBseHHQpYaM4gzJkBGg==", + "license": "MIT", "dependencies": { - "@babel/helper-create-regexp-features-plugin": "^7.18.6", - "@babel/helper-plugin-utils": "^7.18.6" + "@babel/helper-plugin-utils": "^7.25.9" }, "engines": { - "node": ">=4" - }, - "peerDependencies": { - "@babel/core": "^7.0.0-0" - } - }, - "node_modules/@babel/plugin-syntax-async-generators": { - "version": "7.8.4", - "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-async-generators/-/plugin-syntax-async-generators-7.8.4.tgz", - "integrity": "sha512-tycmZxkGfZaxhMRbXlPXuVFpdWlXpir2W4AMhSJgRKzk/eDlIXOhb2LHWoLpDF7TEHylV5zNhykX6KAgHJmTNw==", - "dependencies": { - "@babel/helper-plugin-utils": "^7.8.0" - }, - "peerDependencies": { - "@babel/core": "^7.0.0-0" - } - }, - "node_modules/@babel/plugin-syntax-class-properties": { - "version": "7.12.13", - "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-class-properties/-/plugin-syntax-class-properties-7.12.13.tgz", - "integrity": "sha512-fm4idjKla0YahUNgFNLCB0qySdsoPiZP3iQE3rky0mBUtMZ23yDJ9SJdg6dXTSDnulOVqiF3Hgr9nbXvXTQZYA==", - "dependencies": { - "@babel/helper-plugin-utils": "^7.12.13" + "node": ">=6.9.0" }, "peerDependencies": { "@babel/core": "^7.0.0-0" } }, - "node_modules/@babel/plugin-syntax-class-static-block": { - "version": "7.14.5", - "resolved": "https://registry.npmjs.org/@babel/plugin-syntax-class-static-block/-/plugin-syntax-class-static-block-7.14.5.tgz", - "integrity": "sha512-b+YyPmr6ldyNnM6sqYeMWE+bgJcJpO6yS4QD7ymxgH34GBPNDM/THBh8iunyvKIZztiwLH4CJZ0RxTk9emgpjw==", + "node_modules/@babel/plugin-transform-class-properties": { + "version": "7.25.9", + "resolved": "https://registry.npmjs.org/@babel/plugin-transform-class-properties/-/plugin-transform-class-properties-7.25.9.tgz", + "integrity": "sha512-bbMAII8GRSkcd0h0b4X+36GksxuheLFjP65ul9w6C3KgAamI3JqErNgSrosX6ZPj+Mpim5VvEbawXxJCyEUV3Q==", + "license": "MIT", "dependencies": { - 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"call-bind": "^1.0.7", + "call-bind": "^1.0.8", + "call-bound": "^1.0.3", "for-each": "^0.3.3", - "gopd": "^1.0.1", + "gopd": "^1.2.0", "has-tostringtag": "^1.0.2" }, "engines": { @@ -9175,10 +9866,11 @@ } }, "node_modules/workerpool": { - "version": "6.2.1", - "resolved": "https://registry.npmjs.org/workerpool/-/workerpool-6.2.1.tgz", - "integrity": "sha512-ILEIE97kDZvF9Wb9f6h5aXK4swSlKGUcOEGiIYb2OOu/IrDU9iwj0fD//SsA6E5ibwJxpEvhullJY4Sl4GcpAw==", - "dev": true + "version": "6.5.1", + "resolved": "https://registry.npmjs.org/workerpool/-/workerpool-6.5.1.tgz", + "integrity": "sha512-Fs4dNYcsdpYSAfVxhnl1L5zTksjvOJxtC5hzMNl+1t9B8hTJTdKDyZ5ju7ztgPy+ft9tBFXoOlDNiOT9WUXZlA==", + "dev": true, + "license": "Apache-2.0" }, "node_modules/wrap-ansi": { "version": "7.0.0", @@ -9259,7 +9951,8 @@ "node_modules/yallist": { "version": "3.1.1", "resolved": "https://registry.npmjs.org/yallist/-/yallist-3.1.1.tgz", - "integrity": "sha512-a4UGQaWPH59mOXUYnAG2ewncQS4i4F43Tv3JoAM+s2VDAmS9NsK8GpDMLrCHPksFT7h3K6TOoUNn2pb7RoXx4g==" + "integrity": "sha512-a4UGQaWPH59mOXUYnAG2ewncQS4i4F43Tv3JoAM+s2VDAmS9NsK8GpDMLrCHPksFT7h3K6TOoUNn2pb7RoXx4g==", + "license": "ISC" }, "node_modules/yaml": { "version": "1.10.2", @@ -9289,10 +9982,11 @@ } }, "node_modules/yargs-parser": { - "version": "20.2.4", - "resolved": "https://registry.npmjs.org/yargs-parser/-/yargs-parser-20.2.4.tgz", - "integrity": "sha512-WOkpgNhPTlE73h4VFAFsOnomJVaovO8VqLDzy5saChRBFQFBoMYirowyW+Q9HB4HFF4Z7VZTiG3iSzJJA29yRA==", + "version": "20.2.9", + "resolved": "https://registry.npmjs.org/yargs-parser/-/yargs-parser-20.2.9.tgz", + "integrity": "sha512-y11nGElTIV+CT3Zv9t7VKl+Q3hTQoT9a1Qzezhhl6Rp21gJ/IVTW7Z3y9EWXhuUBC2Shnf+DX0antecpAwSP8w==", "dev": true, + "license": "ISC", "engines": { "node": ">=10" } diff --git a/package.json b/package.json index de82d45a7..5df7253a4 100644 --- a/package.json +++ b/package.json @@ -27,50 +27,50 @@ }, "homepage": "https://github.com/Exabyte-io/esse", "devDependencies": { - "@exabyte-io/eslint-config": "^2023.8.29-1", + "@exabyte-io/eslint-config": "^2025.1.15-0", "@mat3ra/tsconfig": "^2024.6.3-0", - "@typescript-eslint/eslint-plugin": "^5.9.1", - "@typescript-eslint/parser": "^5.9.1", - "chai": "4.3.4", + "@typescript-eslint/eslint-plugin": "^5.62.0", + "@typescript-eslint/parser": "^5.62.0", + "chai": "4.5.0", "eslint": "^7.32.0", - "eslint-config-airbnb": "^19.0.2", - "eslint-config-prettier": "^8.5.0", + "eslint-config-airbnb": "^19.0.4", + "eslint-config-prettier": "^8.10.0", "eslint-import-resolver-exports": "^1.0.0-beta.5", "eslint-import-resolver-meteor": "^0.4.0", "eslint-import-resolver-node": "^0.3.9", - "eslint-plugin-import": "^2.25.3", - "eslint-plugin-jsdoc": "^37.1.0", - "eslint-plugin-jsx-a11y": "^6.5.1", + "eslint-plugin-import": "^2.31.0", + "eslint-plugin-jsdoc": "^50.6.0", + "eslint-plugin-jsx-a11y": "^6.10.2", "eslint-plugin-mui-path-imports": "0.0.15", "eslint-plugin-prettier": "^4.2.1", - "eslint-plugin-react": "^7.30.0", - "eslint-plugin-react-hooks": "^4.3.0", + "eslint-plugin-react": "^7.37.4", + "eslint-plugin-react-hooks": "^4.6.2", "eslint-plugin-simple-import-sort": "^7.0.0", "husky": "^7.0.4", - "lint-staged": "^12.1.2", - "mocha": "10.3.0", + "lint-staged": "^12.5.0", + "mocha": "10.8.2", "nyc": "15.1.0", - "prettier": "^2.5.1", - "prettyjson": "^1.1.3", + "prettier": "^2.8.8", + "prettyjson": "^1.2.5", "ts-node": "^10.9.2", - "typescript": "^4.5.5" + "typescript": "^4.9.5" }, "license": "Apache-2.0", "dependencies": { - "@babel/cli": "7.16.0", - "@babel/core": "7.24.1", - "@babel/eslint-parser": "7.16.3", - "@babel/plugin-proposal-class-properties": "7.16.0", - "@babel/preset-env": "7.16.4", - "@babel/preset-react": "7.16.7", - "@babel/preset-typescript": "^7.22.5", - "@babel/register": "^7.16.0", - "@babel/runtime-corejs3": "7.16.8", - "@types/chai": "^4.3.11", + "@babel/cli": "7.26.4", + "@babel/core": "7.26.0", + "@babel/eslint-parser": "7.26.5", + "@babel/plugin-proposal-class-properties": "7.18.6", + "@babel/preset-env": "7.26.0", + "@babel/preset-react": "7.26.3", + "@babel/preset-typescript": "^7.26.0", + "@babel/register": "^7.25.9", + "@babel/runtime-corejs3": "7.26.0", + "@types/chai": "^4.3.20", "@types/js-yaml": "^4.0.9", "@types/json-schema-merge-allof": "^0.6.5", - "@types/mocha": "^10.0.6", - "ajv": "^8.12.0", + "@types/mocha": "^10.0.10", + "ajv": "^8.17.1", "ajv-formats": "^2.1.1", "js-yaml": "^4.1.0", "json-schema": "^0.4.0", From 082a42ffe873cc210f5854d755153a2ec1f3f287 Mon Sep 17 00:00:00 2001 From: Pranab Das <31024886+pranabdas@users.noreply.github.com> Date: Thu, 23 Jan 2025 20:00:02 +0800 Subject: [PATCH 6/9] SOF-7449: re-enable python tests for v3.12 and above --- .github/workflows/cicd.yml | 16 +++++++--------- 1 file changed, 7 insertions(+), 9 deletions(-) diff --git a/.github/workflows/cicd.yml b/.github/workflows/cicd.yml index c0e85b66e..cb000dac0 100644 --- a/.github/workflows/cicd.yml +++ b/.github/workflows/cicd.yml @@ -38,15 +38,11 @@ jobs: strategy: matrix: python-version: - - 3.9.x - - 3.10.x - - 3.11.x - # Re-enable after fixing the below: - # AttributeError: module 'pkgutil' has no attribute 'ImpImporter'. Did you mean: 'zipimporter'? - # https://stackoverflow.com/questions/77364550/attributeerror-module-pkgutil-has-no-attribute-impimporter-did-you-mean - # The python env in `actions` has to have an updated pip version - # - 3.12.x - # - 3.13.x + - "3.9" + - "3.10" + - "3.11" + - "3.12" + - "3.13" steps: - name: Checkout this repository @@ -59,12 +55,14 @@ jobs: with: repository: Exabyte-io/actions token: ${{ secrets.BOT_GITHUB_TOKEN }} + ref: feat/SOF-7449 path: actions - name: Run python tests uses: ./actions/py/test with: python-version: ${{ matrix.python-version }} + ensurepip: true unit-test-directory: ./tests/py run-js-tests: From 5e92a7924386b3f6c7320dc9ce5da8ddb62abf53 Mon Sep 17 00:00:00 2001 From: Pranab Das <31024886+pranabdas@users.noreply.github.com> Date: Thu, 23 Jan 2025 22:22:16 +0800 Subject: [PATCH 7/9] SOF-7449: remove ensurepip arg --- .github/workflows/cicd.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/cicd.yml b/.github/workflows/cicd.yml index cb000dac0..5f0f2ae26 100644 --- a/.github/workflows/cicd.yml +++ b/.github/workflows/cicd.yml @@ -62,7 +62,6 @@ jobs: uses: ./actions/py/test with: python-version: ${{ matrix.python-version }} - ensurepip: true unit-test-directory: ./tests/py run-js-tests: From 321c79971fe4bd6e81a5170139a2c8c3f2b8ccca Mon Sep 17 00:00:00 2001 From: Pranab Das <31024886+pranabdas@users.noreply.github.com> Date: Fri, 24 Jan 2025 09:16:19 +0800 Subject: [PATCH 8/9] SOF-7449: use the main branch of exabyte-io/actions --- .github/workflows/cicd.yml | 1 - 1 file changed, 1 deletion(-) diff --git a/.github/workflows/cicd.yml b/.github/workflows/cicd.yml index 5f0f2ae26..cdda2d945 100644 --- a/.github/workflows/cicd.yml +++ b/.github/workflows/cicd.yml @@ -55,7 +55,6 @@ jobs: with: repository: Exabyte-io/actions token: ${{ secrets.BOT_GITHUB_TOKEN }} - ref: feat/SOF-7449 path: actions - name: Run python tests From 0f56e9d9f8348cad8e2748f6f9f239f32ea87aef Mon Sep 17 00:00:00 2001 From: Pranab Das <31024886+pranabdas@users.noreply.github.com> Date: Sat, 25 Jan 2025 23:35:43 +0800 Subject: [PATCH 9/9] SOF-7449: store cutoffs for standard, high, and low precision calculation --- .../methods_directory/physical/psp.json | 27 ++++-- .../methods_directory/physical/psp/file.json | 27 ++++-- .../physical/psp/file_data_item.json | 27 ++++-- dist/js/schemas.json | 2 +- dist/js/types.d.ts | 87 +++++++++++++------ .../physical/psp/file_data_item.json | 27 ++++-- src/py/mat3ra/esse/data/schemas.py | 2 +- .../physical/psp/__init__.py | 35 +++++--- .../methods_directory/physical/psp/file.py | 35 +++++--- .../physical/psp/file_data_item.py | 35 +++++--- 10 files changed, 203 insertions(+), 101 deletions(-) diff --git a/dist/js/schema/methods_directory/physical/psp.json b/dist/js/schema/methods_directory/physical/psp.json index 44f1c7f74..c88e29f4d 100644 --- a/dist/js/schema/methods_directory/physical/psp.json +++ b/dist/js/schema/methods_directory/physical/psp.json @@ -308,32 +308,41 @@ "pseudopotential" ] }, - "suggestedCutoffs": { + "cutoffs": { "type": "object", + "description": "Suggested cutoff values for wave function and charge density.", "properties": { - "wfc_cutoff": { + "wfc": { "type": "object", "properties": { - "default": { + "standard": { "type": "number", "description": "Suggested default cutoff for wave function in Ry." }, - "precision": { + "high": { "type": "number", - "description": "Suggested stringent cutoff for wave function in Ry." + "description": "Suggested stringent cutoff for wave function in Ry for high precision calculation." + }, + "low": { + "type": "number", + "description": "Suggested cutoff for wave function in Ry for low precision calculation." } } }, - "rho_cutoff": { + "rho": { "type": "object", "properties": { - "default": { + "standard": { "type": "number", "description": "Suggested default cutoff for charge density in Ry." }, - "precision": { + "high": { + "type": "number", + "description": "Suggested stringent cutoff for charge density in Ry for high precision calculation." + }, + "low": { "type": "number", - "description": "Suggested stringent cutoff for charge density in Ry." + "description": "Suggested cutoff for charge density in Ry for low precision calculation." } } } diff --git a/dist/js/schema/methods_directory/physical/psp/file.json b/dist/js/schema/methods_directory/physical/psp/file.json index 835c3d0c8..29fb306ad 100644 --- a/dist/js/schema/methods_directory/physical/psp/file.json +++ b/dist/js/schema/methods_directory/physical/psp/file.json @@ -123,32 +123,41 @@ "pseudopotential" ] }, - "suggestedCutoffs": { + "cutoffs": { "type": "object", + "description": "Suggested cutoff values for wave function and charge density.", "properties": { - "wfc_cutoff": { + "wfc": { "type": "object", "properties": { - "default": { + "standard": { "type": "number", "description": "Suggested default cutoff for wave function in Ry." }, - "precision": { + "high": { "type": "number", - "description": "Suggested stringent cutoff for wave function in Ry." + "description": "Suggested stringent cutoff for wave function in Ry for high precision calculation." + }, + "low": { + "type": "number", + "description": "Suggested cutoff for wave function in Ry for low precision calculation." } } }, - "rho_cutoff": { + "rho": { "type": "object", "properties": { - "default": { + "standard": { "type": "number", "description": "Suggested default cutoff for charge density in Ry." }, - "precision": { + "high": { + "type": "number", + "description": "Suggested stringent cutoff for charge density in Ry for high precision calculation." + }, + "low": { "type": "number", - "description": "Suggested stringent cutoff for charge density in Ry." + "description": "Suggested cutoff for charge density in Ry for low precision calculation." } } } diff --git a/dist/js/schema/methods_directory/physical/psp/file_data_item.json b/dist/js/schema/methods_directory/physical/psp/file_data_item.json index 53e04dd2d..1c5eab054 100644 --- a/dist/js/schema/methods_directory/physical/psp/file_data_item.json +++ b/dist/js/schema/methods_directory/physical/psp/file_data_item.json @@ -113,32 +113,41 @@ "pseudopotential" ] }, - "suggestedCutoffs": { + "cutoffs": { "type": "object", + "description": "Suggested cutoff values for wave function and charge density.", "properties": { - "wfc_cutoff": { + "wfc": { "type": "object", "properties": { - "default": { + "standard": { "type": "number", "description": "Suggested default cutoff for wave function in Ry." }, - "precision": { + "high": { "type": "number", - "description": "Suggested stringent cutoff for wave function in Ry." + "description": "Suggested stringent cutoff for wave function in Ry for high precision calculation." + }, + "low": { + "type": "number", + "description": "Suggested cutoff for wave function in Ry for low precision calculation." } } }, - "rho_cutoff": { + "rho": { "type": "object", "properties": { - "default": { + "standard": { "type": "number", "description": "Suggested default cutoff for charge density in Ry." }, - "precision": { + "high": { + "type": "number", + "description": "Suggested stringent cutoff for charge density in Ry for high precision calculation." + }, + "low": { "type": "number", - "description": "Suggested stringent cutoff for charge density in Ry." + "description": "Suggested cutoff for charge density in Ry for low precision calculation." } } } diff --git a/dist/js/schemas.json b/dist/js/schemas.json index 1f1ee8547..9c6dced3c 100644 --- a/dist/js/schemas.json +++ b/dist/js/schemas.json @@ -1 +1 @@ -[{"$id":"3pse/db/nist-jarvis/2024.3.13/atoms","$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS Atoms schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. 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For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/electrons","$schema":"http://json-schema.org/draft-07/schema#","title":"electrons schema","type":"object","additionalProperties":false,"properties":{"electron_maxstep":{"type":"integer","default":100,"description":"maximum number of iterations in a scf step. If exact exchange is active, this will affect the inner loops."},"exx_maxstep":{"type":"integer","default":100,"description":"maximum number of outer iterations in a scf calculation with exact exchange."},"scf_must_converge":{"type":"boolean","default":true,"description":"If .false. do not stop molecular dynamics or ionic relaxation when electron_maxstep is reached. 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The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x","$schema":"http://json-schema.org/draft-07/schema#","title":"pwx main schema","type":"object","additionalProperties":false,"properties":{"&CONTROL":{"$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. 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Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. 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Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","anyOf":[{"properties":{"celldm":{"type":"array","minItems":6,"maxItems":6,"items":{"type":"number"}}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"required":["ibrav","nat","ntyp","ecutwfc"],"additionalProperties":false,"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. 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Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. 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Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types.","items":{"type":"number"}},"angle2":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only.","items":{"type":"number"}},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","maxItems":3,"minItems":3,"items":{"type":"number","default":0}},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). 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Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"values":{"type":"object","additionalProperties":false,"properties":{"v1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"v2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}},"v3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","minItems":3,"maxItems":3,"items":{"type":"number"}}}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/control","$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. 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It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. 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Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. 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The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x","$schema":"http://json-schema.org/draft-07/schema#","title":"pwx main schema","type":"object","additionalProperties":false,"properties":{"&CONTROL":{"$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. 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Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. 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Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","anyOf":[{"properties":{"celldm":{"type":"array","minItems":6,"maxItems":6,"items":{"type":"number"}}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"required":["ibrav","nat","ntyp","ecutwfc"],"additionalProperties":false,"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. 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Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. 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Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types.","items":{"type":"number"}},"angle2":{"type":"array","maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only.","items":{"type":"number"}},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","maxItems":3,"minItems":3,"items":{"type":"number","default":0}},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). 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If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}},{"$schema":"http://json-schema.org/draft-07/schema#","title":"subworkflow unit schema","type":"object","required":["type","flowchartId"],"additionalProperties":true,"properties":{"type":{"enum":["subworkflow"],"description":"type of the unit","type":"string"},"_id":{"type":"string","description":"entity identity"},"isDraft":{"type":"boolean"},"name":{"description":"name of the unit. e.g. pw_scf","type":"string"},"status":{"description":"Status of the unit.","type":"string","enum":["idle","active","warning","error","finished"]},"head":{"description":"Whether this unit is the first one to be executed.","type":"boolean"},"flowchartId":{"description":"Identity of the unit in the workflow. Used to trace the execution flow of the workflow.","type":"string"},"next":{"description":"Next unit's flowchartId. If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"preProcessors":{"description":"names of the pre-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"postProcessors":{"description":"names of the post-processors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"monitors":{"description":"names of the monitors for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"results":{"description":"names of the results for this calculation","type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"runtime item schema","oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"name result schema","type":"object","properties":{"name":{"description":"The name of this item. e.g. scf_accuracy","type":"string"}},"required":["name"]},{"$schema":"http://json-schema.org/draft-07/schema#","title":"RuntimeItemString","description":"name of runtime item in shortened notation","type":"string"}]}},"tags":{"description":"entity tags","type":"array","items":{"type":"string"}},"statusTrack":{"type":"array","items":{"type":"object","required":["trackedAt","status"],"properties":{"trackedAt":{"type":"number"},"status":{"type":"string"},"repetition":{"type":"number"}}}}}}],"discriminator":{"propertyName":"type"},"required":["type"]}},"properties":{"description":"Array of characteristic properties calculated by this workflow (TODO: add enums)","type":"array","items":{"description":"property names, eg. `band_gaps`, `band_structure`","oneOf":[{"type":"string"},{"type":"object"}]}},"isUsingDataset":{"description":"Whether to use the dataset tab in the job designer. Mutually exclusive with using the materials tab.","type":"boolean"},"workflows":{"description":"Array of workflows with the same schema as the current one.","type":"array","items":{"type":"object"}},"_id":{"description":"entity identity","type":"string"},"slug":{"description":"entity slug","type":"string"},"systemName":{"type":"string"},"consistencyChecks":{"type":"array","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"consistency check","type":"object","description":"The output of consistency checks performed on data adhering to JSON schema, but inconsistent with scientific or logical rules, to show problems in UI.","required":["key","name","severity","message"],"properties":{"key":{"type":"string","description":"Key of the property of the entity on which the consistency check is performed in Mongo dot notation, e.g. 'basis.coordinates.1'"},"name":{"enum":["default","atomsTooClose","atomsOverlap"],"description":"Name of the consistency check that is performed, which is listed in an enum."},"severity":{"enum":["info","warning","error"],"description":"Severity level of the problem, which is used in UI to differentiate."},"message":{"type":"string","description":"Message generated by the consistency check describing the problem."}}}},"schemaVersion":{"description":"entity's schema version. Used to distinct between different schemas.","type":"string","default":"2022.8.16"},"name":{"description":"entity name","type":"string"},"isDefault":{"description":"Identifies that entity is defaultable","type":"boolean","default":false},"metadata":{"type":"object"}}}] \ No newline at end of file diff --git a/dist/js/types.d.ts b/dist/js/types.d.ts index 5bc56ce5e..a48d2057a 100644 --- a/dist/js/types.d.ts +++ b/dist/js/types.d.ts @@ -12322,26 +12322,37 @@ export interface PseudopotentialFile { * name of the data category */ name?: "pseudopotential"; - suggestedCutoffs?: { - wfc_cutoff?: { + /** + * Suggested cutoff values for wave function and charge density. + */ + cutoffs?: { + wfc?: { /** * Suggested default cutoff for wave function in Ry. */ - default?: number; + standard?: number; /** - * Suggested stringent cutoff for wave function in Ry. + * Suggested stringent cutoff for wave function in Ry for high precision calculation. */ - precision?: number; + high?: number; + /** + * Suggested cutoff for wave function in Ry for low precision calculation. + */ + low?: number; }; - rho_cutoff?: { + rho?: { /** * Suggested default cutoff for charge density in Ry. */ - default?: number; + standard?: number; /** - * Suggested stringent cutoff for charge density in Ry. + * Suggested stringent cutoff for charge density in Ry for high precision calculation. */ - precision?: number; + high?: number; + /** + * Suggested cutoff for charge density in Ry for low precision calculation. + */ + low?: number; }; }; }; @@ -12415,26 +12426,37 @@ export interface FileDataItem { * name of the data category */ name?: "pseudopotential"; - suggestedCutoffs?: { - wfc_cutoff?: { + /** + * Suggested cutoff values for wave function and charge density. + */ + cutoffs?: { + wfc?: { /** * Suggested default cutoff for wave function in Ry. */ - default?: number; + standard?: number; + /** + * Suggested stringent cutoff for wave function in Ry for high precision calculation. + */ + high?: number; /** - * Suggested stringent cutoff for wave function in Ry. + * Suggested cutoff for wave function in Ry for low precision calculation. */ - precision?: number; + low?: number; }; - rho_cutoff?: { + rho?: { /** * Suggested default cutoff for charge density in Ry. */ - default?: number; + standard?: number; + /** + * Suggested stringent cutoff for charge density in Ry for high precision calculation. + */ + high?: number; /** - * Suggested stringent cutoff for charge density in Ry. + * Suggested cutoff for charge density in Ry for low precision calculation. */ - precision?: number; + low?: number; }; }; } @@ -12576,26 +12598,37 @@ export interface UnitMethodPseudopotential { * name of the data category */ name?: "pseudopotential"; - suggestedCutoffs?: { - wfc_cutoff?: { + /** + * Suggested cutoff values for wave function and charge density. + */ + cutoffs?: { + wfc?: { /** * Suggested default cutoff for wave function in Ry. */ - default?: number; + standard?: number; /** - * Suggested stringent cutoff for wave function in Ry. + * Suggested stringent cutoff for wave function in Ry for high precision calculation. */ - precision?: number; + high?: number; + /** + * Suggested cutoff for wave function in Ry for low precision calculation. + */ + low?: number; }; - rho_cutoff?: { + rho?: { /** * Suggested default cutoff for charge density in Ry. */ - default?: number; + standard?: number; + /** + * Suggested stringent cutoff for charge density in Ry for high precision calculation. + */ + high?: number; /** - * Suggested stringent cutoff for charge density in Ry. + * Suggested cutoff for charge density in Ry for low precision calculation. */ - precision?: number; + low?: number; }; }; }; diff --git a/schema/methods_directory/physical/psp/file_data_item.json b/schema/methods_directory/physical/psp/file_data_item.json index 3ba494ad5..104e2f30c 100644 --- a/schema/methods_directory/physical/psp/file_data_item.json +++ b/schema/methods_directory/physical/psp/file_data_item.json @@ -71,32 +71,41 @@ "pseudopotential" ] }, - "suggestedCutoffs": { + "cutoffs": { "type": "object", + "description": "Suggested cutoff values for wave function and charge density.", "properties": { - "wfc_cutoff": { + "wfc": { "type": "object", "properties": { - "default": { + "standard": { "type": "number", "description": "Suggested default cutoff for wave function in Ry." }, - "precision": { + "high": { "type": "number", - "description": "Suggested stringent cutoff for wave function in Ry." + "description": "Suggested stringent cutoff for wave function in Ry for high precision calculation." + }, + "low": { + "type": "number", + "description": "Suggested cutoff for wave function in Ry for low precision calculation." } } }, - "rho_cutoff": { + "rho": { "type": "object", "properties": { - "default": { + "standard": { "type": "number", "description": "Suggested default cutoff for charge density in Ry." }, - "precision": { + "high": { + "type": "number", + "description": "Suggested stringent cutoff for charge density in Ry for high precision calculation." + }, + "low": { "type": "number", - "description": "Suggested stringent cutoff for charge density in Ry." + "description": "Suggested cutoff for charge density in Ry for low precision calculation." } } } diff --git a/src/py/mat3ra/esse/data/schemas.py b/src/py/mat3ra/esse/data/schemas.py index 320470db0..153db541d 100644 --- a/src/py/mat3ra/esse/data/schemas.py +++ b/src/py/mat3ra/esse/data/schemas.py @@ -1,2 +1,2 @@ import json -SCHEMAS = json.loads(r'''[{"$id":"3pse/db/nist-jarvis/2024.3.13/atoms","$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS Atoms schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571","additionalProperties":false,"type":"object","properties":{"lattice_mat":{"type":"array","description":"Crystal lattice vectors as a 3x3 matrix, in Angstroms","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":3,"maxItems":3},"coords":{"type":"array","description":"Atomic coordinates for each atom in the unit cell","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":1},"elements":{"type":"array","description":"Atomic elements for each atom in the unit cell in the same order as `coords`","items":{"type":"string"},"minItems":1},"abc":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"angles":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"cartesian":{"type":"boolean","description":"True if the coordinates are in Cartesian space, false if in fractional space"},"props":{"type":"array","items":{"type":"string"},"description":"Additional properties for each of the atoms"}}},{"$id":"3pse/db/nist-jarvis/2024.3.13/db-entry","$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS db entry schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571","additionalProperties":true,"type":"object","properties":{"atoms":{"$schema":"http://json-schema.org/draft-07/schema#","title":"NIST JARVIS Atoms schema","description":"NIST J.A.R.V.I.S. db entry `atoms` key schema. Based on https://figshare.com/articles/dataset/Monolayer_data_for_heterostructure/22344571","additionalProperties":false,"type":"object","properties":{"lattice_mat":{"type":"array","description":"Crystal lattice vectors as a 3x3 matrix, in Angstroms","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":3,"maxItems":3},"coords":{"type":"array","description":"Atomic coordinates for each atom in the unit cell","items":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"minItems":1},"elements":{"type":"array","description":"Atomic elements for each atom in the unit cell in the same order as `coords`","items":{"type":"string"},"minItems":1},"abc":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"angles":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"cartesian":{"type":"boolean","description":"True if the coordinates are in Cartesian space, false if in fractional space"},"props":{"type":"array","items":{"type":"string"},"description":"Additional properties for each of the atoms"}}},"jid":{"type":"string","description":"The id of the entry in the database, e.g. JVASP-677"}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/atomic-positions","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic positions schema","description":"https://www.quantum-espresso.org/Doc/INPUT_PW.html#idm1493","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom","crystal","crystal_sg"],"default":"alat"},"values":{"type":"array","items":{"type":"object","additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom as specified in ATOMIC_SPECIES"},"x":{"type":"number","description":"atomic positions"},"y":{"type":"number","description":"atomic positions"},"z":{"type":"number","description":"atomic positions"},"if_pos(1)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(2)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1},"if_pos(3)":{"$schema":"http://json-schema.org/draft-07/schema#","title":"integer one or zero","type":"integer","minimum":0,"maximum":1}},"required":["x","y","z"]}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/atomic-species","$schema":"http://json-schema.org/draft-07/schema#","title":"atomic species schema","type":"object","additionalProperties":false,"properties":{"values":{"type":"array","items":{"type":"object","additionalProperties":false,"properties":{"X":{"type":"string","description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"Mass_X":{"type":"number","description":"mass of the atomic species [amu: mass of C = 12]. Used only when performing Molecular Dynamics run or structural optimization runs using Damped MD. Not actually used in all other cases (but stored in data files, so phonon calculations will use these values unless other values are provided)"},"PseudoPot_X":{"type":"string","description":"PseudoPot_X"}}}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/cell","$schema":"http://json-schema.org/draft-07/schema#","title":"cell schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","sd","damp-pr","damp-w","bfgs"],"default":"bfgs","description":"CASE ( calculation == 'vc-relax' )"}}},{"type":"object","additionalProperties":false,"properties":{"cell_dynamics":{"type":"string","enum":["none","pr","w"],"description":"CASE ( calculation == 'vc-md' )"}}}],"properties":{"press":{"type":"number","description":"Target pressure [KBar] in a variable-cell md or relaxation run.","default":0},"wmass":{"type":"number","description":"Fictitious cell mass [amu] for variable-cell simulations (both 'vc-md' and 'vc-relax'). Default: 0.75*Tot_Mass/pi**2 for Parrinello-Rahman MD; 0.75*Tot_Mass/pi**2/Omega**(2/3) for Wentzcovitch MD"},"cell_factor":{"type":"number","description":"Used in the construction of the pseudopotential tables. It should exceed the maximum linear contraction of the cell during a simulation. Default: 2.0 for variable-cell calculations, 1.0 otherwise"},"press_conv_thr":{"type":"number","default":0.5,"description":"Convergence threshold on the pressure for variable cell relaxation ('vc-relax' : note that the other convergence thresholds for ionic relaxation apply as well)."},"cell_dofree":{"type":"string","enum":["all","ibrav","a","b","c","fixa","fixb","fixc","x","y","xy","xz","xyz","shape","volume","2Dxy","2Dshape","epitaxial_ab","epitaxial_ac","epitaxial_bc"],"default":"all","description":"Select which of the cell parameters should be moved"}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/cell-parameters","$schema":"http://json-schema.org/draft-07/schema#","title":"cell parameters schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["alat","bohr","angstrom"],"description":"label of the atom. Acceptable syntax: chemical symbol X (1 or 2 characters, case-insensitive) or chemical symbol plus a number or a letter, as in \"Xn\" (e.g. Fe1) or \"X_*\" or \"X-*\" (e.g. C1, C_h; max total length cannot exceed 3 characters)"},"values":{"type":"object","additionalProperties":false,"properties":{"v1":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"v2":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"v3":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3}}}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/control","$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. 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Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. 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Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types."},"angle2":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. For noncollinear calculations only."},"lforcet":{"type":"boolean","description":"When starting a non collinear calculation using an existing density file from a collinear lsda calculation assumes previous density points in z direction and rotates it in the direction described by angle1 and angle2 variables for atomic type 1"},"constrained_magnetization":{"type":"string","enum":["none","total","atomic","total direction","atomic direction"],"default":"none","description":"Used to perform constrained calculations in magnetic systems."},"fixed_magnetization":{"type":"array","items":{"type":"number","default":0},"maxItems":3,"minItems":3},"lambda":{"type":"number","default":1,"description":"parameter used for constrained_magnetization calculations N.B.: if the scf calculation does not converge, try to reduce lambda to obtain convergence, then restart the run with a larger lambda"},"report":{"type":"integer","default":-1,"description":"determines when atomic magnetic moments are printed on output"},"lspinorb":{"type":"boolean","description":"if .TRUE. the noncollinear code can use a pseudopotential with spin-orbit."},"assume_isolated":{"type":"string","enum":["none","makov-payne","m-p","mp","martyna-tuckerman","m-t","mt","esm","2D"],"default":"none","description":"Used to perform calculation assuming the system to be isolated (a molecule or a cluster in a 3D supercell)"},"esm_bc":{"type":"string","enum":["pbc","bc1","bc2","bc3"],"default":"pbc","description":"If assume_isolated = 'esm', determines the boundary conditions used for either side of the slab."},"esm_w":{"type":"number","default":0,"description":"If assume_isolated = 'esm', determines the position offset [in a.u.] of the start of the effective screening region, measured relative to the cell edge. (ESM region begins at z = +/- [L_z/2 + esm_w] )."},"esm_efield":{"type":"number","default":0,"description":"If assume_isolated = 'esm' and esm_bc = 'bc2', gives the magnitude of the electric field [Ry/a.u.] to be applied between semi-infinite ESM electrodes."},"esm_nfit":{"type":"integer","default":4,"description":"If assume_isolated = 'esm', gives the number of z-grid points for the polynomial fit along the cell edge."},"lgcscf":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation with Grand-Canonical SCF."},"gcscf_mu":{"type":"number","description":"The target Fermi energy (eV) of GC-SCF. One can start with appropriate total charge of the system by giving tot_charge"},"gcscf_conv_thr":{"type":"number","default":0.01,"description":"Convergence threshold of Fermi energy (eV) for GC-SCF."},"gcscf_beta":{"type":"number","default":0.05,"description":"Mixing factor for GC-SCF. Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}},"required":["ibrav","nat","ntyp","ecutwfc"]},{"$id":"3pse/file/applications/espresso/7.2/pw.x","$schema":"http://json-schema.org/draft-07/schema#","title":"pwx main schema","additionalProperties":false,"type":"object","properties":{"&CONTROL":{"$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. 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Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","additionalProperties":false,"anyOf":[{"properties":{"celldm":{"type":"array","items":{"type":"number"},"minItems":6,"maxItems":6}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. Used to impose a specific total electronic magnetization. If unspecified then tot_magnetization variable is ignored and the amount of electronic magnetization is determined during the self-consistent cycle."},"starting_magnetization":{"type":"array","items":{"type":"number","default":0,"minimum":-1,"maximum":1}},"ecutwfc":{"type":"number","description":"kinetic energy cutoff (Ry) for wavefunctions"},"ecutrho":{"type":"number","description":"Kinetic energy cutoff (Ry) for charge density and potential For norm-conserving pseudopotential you should stick to the default value, you can reduce it by a little but it will introduce noise especially on forces and stress. Default: 4 * ecutwfc"},"ecutfock":{"type":"number","description":"Kinetic energy cutoff (Ry) for the exact exchange operator in EXX type calculations. By default this is the same as ecutrho but in some EXX calculations, a significant speed-up can be obtained by reducing ecutfock, at the expense of some loss in accuracy. Must be .gt. ecutwfc. Not implemented for stress calculation and for US-PP and PAW pseudopotentials."},"nr1":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr2":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr3":{"type":"integer","description":"Three-dimensional FFT mesh (hard grid) for charge density (and scf potential). If not specified the grid is calculated based on the cutoff for charge density (see also ecutrho)"},"nr1s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr2s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). Coincides with nr1, nr2, nr3 if ecutrho = 4 * ecutwfc ( default )"},"nr3s":{"type":"integer","description":"Three-dimensional mesh for wavefunction FFT and for the smooth part of charge density ( smooth grid ). 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Of the total # of electrons nelec, nelec-nelec_cond will occupy the valence manifold and nelec_cond will be constrained in the conduction manifold."},"degauss":{"type":"number","default":0,"description":"value of the gaussian spreading (Ry) for brillouin-zone integration in metals."},"smearing":{"type":"string","enum":["gaussian","gauss","methfessel-paxton","m-p","mp","marzari-vanderbilt","cold","m-v","mv","fermi-dirac","f-d","fd"],"default":"gaussian"},"nspin":{"type":"integer","default":1},"sic_gamma":{"type":"number","default":0,"description":"Strength of the gammaDFT potential."},"pol_type":{"type":"string","enum":["e","h"],"description":"Type of polaron in gammaDFT."},"sic_energy":{"type":"boolean","default":false,"description":"Enable the calculation of the total energy in gammaDFT. When .true., a preliminary calculation is performed to calculate the electron density in the absence of the polaron. When .false., the total energy printed in output should not be considered. 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Very small value of the threshold should yield the same result as the default EXX evaluation"},"Hubbard_occ":{"type":"array","items":{"type":"array","items":[{"type":"integer","minimum":1},{"type":"integer","minimum":1,"maximum":3},{"type":"number"}],"minItems":3,"maxItems":3}},"Hubbard_alpha":{"type":"array","items":{"type":"number","default":0}},"Hubbard_beta":{"type":"array","items":{"type":"number","default":0}},"starting_ns_eigenvalue":{"type":"array","items":{"type":"array","items":{"type":"array","items":{"type":"number"}}}},"dmft":{"type":"boolean","default":false,"description":"If true, nscf calculation will exit in restart mode, scf calculation will restart from there if DMFT updates are provided as hdf5 archive. Scf calculation should be used only with electron_maxstep = 1."},"dmft_prefix":{"type":"string","description":"prepended to hdf5 archive: dmft_prefix.h5"},"ensemble_energies":{"type":"boolean","default":false,"description":"If ensemble_energies = .true., an ensemble of xc energies is calculated non-selfconsistently for perturbed exchange-enhancement factors and LDA vs. PBE correlation ratios after each converged electronic ground state calculation."},"edir":{"type":"integer","description":"The direction of the electric field or dipole correction is parallel to the bg(:,edir) reciprocal lattice vector, so the potential is constant in planes defined by FFT grid points; edir = 1, 2 or 3. Used only if tefield is .TRUE."},"emaxpos":{"type":"number","default":0.5,"description":"Position of the maximum of the saw-like potential along crystal axis edir, within the unit cell (see below), 0 < emaxpos < 1 Used only if tefield is .TRUE."},"eopreg":{"type":"number","default":0.1,"description":"Zone in the unit cell where the saw-like potential decreases. ( see below, 0 < eopreg < 1 ). Used only if tefield is .TRUE."},"eamp":{"type":"number","default":0.001},"angle1":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the initial magnetization and the z-axis. For noncollinear calculations only; index i runs over the atom types."},"angle2":{"type":"array","items":{"type":"number"},"maxItems":1,"minItems":1,"description":"The angle expressed in degrees between the projection of the initial magnetization on x-y plane and the x-axis. 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(bfgs only)","default":0.5},"fire_alpha_init":{"type":"number","description":"Initial value of the alpha mixing factor in the FIRE minimization scheme; recommended values are between 0.1 and 0.3","default":0.2},"fire_falpha":{"type":"number","description":"Scaling of the alpha mixing parameter for steps with P > 0;","default":0.99},"fire_nmin":{"type":"integer","default":5,"description":"Minimum number of steps with P > 0 before increase of dt"},"fire_f_inc":{"type":"number","description":"Factor for increasing dt","default":1.1},"fire_f_dec":{"type":"number","description":"Factor for decreasing dt","default":0.5},"fire_dtmax":{"type":"number","description":"Determines the maximum value of dt in the FIRE minimization; dtmax = fire_dtmax*dt","default":10}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/k-points","$schema":"http://json-schema.org/draft-07/schema#","title":"k points schema","type":"object","additionalProperties":false,"properties":{"card_option":{"type":"string","enum":["tpiba","automatic","crystal","gamma","tpiba_b","crystal_b","tpiba_c","crystal_c"]},"values":{"oneOf":[{"type":"array","description":"K_POINTS tpiba | crystal | tpiba_b | crystal_b | tpiba_c | crystal_c","items":{"type":"object","additionalProperties":false,"properties":{"nks":{"type":"integer","description":"Number of supplied special k-points."},"xk_x":{"type":"number"},"xk_y":{"type":"number"},"xk_z":{"type":"number"},"wk":{"type":"number"}}}},{"type":"object","description":"K_POINTS automatic","additionalProperties":false,"properties":{"nk1":{"type":"integer","description":"Number of supplied special k-points."},"nk2":{"type":"integer","description":"Number of supplied special k-points."},"nk3":{"type":"integer","description":"Number of supplied special k-points."},"sk1":{"type":"integer","description":"Number of supplied special k-points."},"sk2":{"type":"integer","description":"Number of supplied special k-points."},"sk3":{"type":"integer","description":"Number of supplied special k-points."}}},{"type":"null","description":"K_POINTS gamma"}]}}},{"$id":"3pse/file/applications/espresso/7.2/pw.x/system","$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","additionalProperties":false,"anyOf":[{"properties":{"celldm":{"type":"array","items":{"type":"number"},"minItems":6,"maxItems":6}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. 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Larger values are recommended, if systems with small DOS on Fermi surface as graphite."},"vdw_corr":{"type":"string","enum":["none","grimme-d2","Grimme-D2","DFT-D","dft-d","grimme-d3","Grimme-D3","DFT-D3","dft-d3","TS","ts","ts-vdw","ts-vdW","tkatchenko-scheffler","MBD","mbd","many-body-dispersion","mbd_vdw","XDM","xdm"],"default":"none","description":"Type of Van der Waals correction"},"london":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='DFT-D'"},"london_s6":{"type":"number","default":0.75,"description":"global scaling parameter for DFT-D. Default is good for PBE."},"london_c6":{"type":"number","description":"atomic C6 coefficient of each atom type"},"london_rvdw":{"type":"number","description":"atomic vdw radii of each atom type"},"london_rcut":{"type":"number","default":200,"description":"cutoff radius (a.u.) for dispersion interactions"},"dftd3_version":{"type":"integer","default":3,"minimum":2,"maximum":6,"description":"Version of Grimme implementation of Grimme-D3"},"dftd3_threebody":{"type":"boolean","default":true,"description":"Turn three-body terms in Grimme-D3 on. If .false. two-body contributions only are computed, using two-body parameters of Grimme-D3. If dftd3_version=2, three-body contribution is always disabled."},"ts_vdw_econv_thr":{"type":"number","default":0.000001,"description":"Optional: controls the convergence of the vdW energy (and forces). The default value is a safe choice, likely too safe, but you do not gain much in increasing it"},"ts_vdw_isolated":{"type":"boolean","default":false,"description":"Optional: set it to .TRUE. when computing the Tkatchenko-Scheffler vdW energy or the Many-Body dispersion (MBD) energy for an isolated (non-periodic) system."},"xdm":{"type":"boolean","default":false,"description":"OBSOLESCENT, same as vdw_corr='xdm'"},"xdm_a1":{"type":"number","default":0.6836,"description":"Damping function parameter a1 (adimensional)"},"xdm_a2":{"type":"number","default":1.5045,"description":"Damping function parameter a2 (angstrom)"},"space_group":{"type":"integer","default":0,"description":"The number of the space group of the crystal, as given in the International Tables of Crystallography A (ITA)"},"uniqueb":{"type":"boolean","default":false,"description":"Used only for monoclinic lattices"},"origin_choice":{"type":"integer","default":1,"description":"Used only for space groups that in the ITA allow the use of two different origins"},"rhombohedral":{"type":"boolean","default":true,"description":"Used only for rhombohedral space groups."},"zgate":{"type":"number","default":0.5,"description":"used only if gate = .TRUE."},"relaxz":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block":{"type":"boolean","default":false,"description":"used only if gate = .TRUE."},"block_1":{"type":"number","default":0.45,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_2":{"type":"number","default":0.55,"description":"used only if gate = .TRUE. and block = .TRUE."},"block_height":{"type":"number","default":0.1,"description":"used only if gate = .TRUE. and block = .TRUE."},"nextffield":{"type":"integer","default":0,"description":"Number of activated external ionic force fields."}},"required":["ibrav","nat","ntyp","ecutwfc"]},{"$id":"3pse/file/applications/espresso/7.2/pw.x","$schema":"http://json-schema.org/draft-07/schema#","title":"pwx main schema","additionalProperties":false,"type":"object","properties":{"&CONTROL":{"$schema":"http://json-schema.org/draft-07/schema#","title":"control schema","type":"object","additionalProperties":false,"properties":{"calculation":{"description":"A string describing the task to be performed","type":"string","enum":["scf","nscf","bands","relax","md","vc-relax","vc-md"],"default":"scf"},"title":{"description":"reprinted on output.","type":"string","default":""},"verbosity":{"description":"Currently two verbosity levels are implemented: high, low. 'debug' and 'medium' have the same effect as 'high'; 'default' and 'minimal' as 'low'","type":"string","enum":["high","low","debug","medium","minimal","default"],"default":"low"},"restart_mode":{"type":"string","enum":["from_scratch","restart"],"default":"from_scratch"},"wf_collect":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"nstep":{"description":"Default: 1 if calculation == 'scf', 'nscf', 'bands'; 50 for the other cases; Number of molecular-dynamics or structural optimization steps performed in this run. If set to 0, the code performs a quick \"dry run\", stopping just after initialization. This is useful to check for input correctness and to have the summary printed. NOTE: in MD calculations, the code will perform \"nstep\" steps even if restarting from a previously interrupted calculation.","type":"number","default":1},"iprint":{"description":"band energies are written every iprint iterations","type":"number"},"tstress":{"type":"boolean","default":false,"description":"calculate stress. It is set to .TRUE. automatically if calculation == 'vc-md' or 'vc-relax'"},"tprnfor":{"type":"boolean","description":"calculate forces. It is set to .TRUE. automatically if calculation == 'relax','md','vc-md'"},"dt":{"type":"number","description":"time step for molecular dynamics, in Rydberg atomic units (1 a.u.=4.8378 * 10^-17 s : beware, the CP code uses Hartree atomic units, half that much!!!)","default":20},"outdir":{"type":"string","description":"input, temporary, output files are found in this directory, see also wfcdir"},"wfcdir":{"type":"string","description":"This directory specifies where to store files generated by each processor (*.wfc{N}, *.igk{N}, etc.). Useful for machines without a parallel file system: set wfcdir to a local file system, while outdir should be a parallel or network file system, visible to all processors. Beware: in order to restart from interrupted runs, or to perform further calculations using the produced data files, you may need to copy files to outdir. Works only for pw.x."},"prefix":{"type":"string","description":"prepended to input/output filenames: prefix.wfc, prefix.rho, etc.","default":"pwscf"},"lkpoint_dir":{"type":"boolean","description":"OBSOLETE - NO LONGER IMPLEMENTED"},"max_seconds":{"type":"number","default":10000000,"description":"Jobs stops after max_seconds CPU time. Use this option in conjunction with option restart_mode if you need to split a job too long to complete into shorter jobs that fit into your batch queues."},"etot_conv_thr":{"type":"number","default":0.0001,"description":"Convergence threshold on total energy (a.u) for ionic minimization: the convergence criterion is satisfied when the total energy changes less than etot_conv_thr between two consecutive scf steps. Note that etot_conv_thr is extensive, like the total energy. See also forc_conv_thr - both criteria must be satisfied"},"forc_conv_thr":{"type":"number","default":0.001,"description":"Convergence threshold on forces (a.u) for ionic minimization: the convergence criterion is satisfied when all components of all forces are smaller than forc_conv_thr. See also etot_conv_thr - both criteria must be satisfied"},"disk_io":{"type":"string","enum":["high","medium","low","nowf","none"],"description":"Specifies the amount of disk I/O activity: (only for binary files and xml data file in data directory; other files printed at each molecular dynamics / structural optimization step are not controlled by this option )"},"pseudo_dir":{"type":"string","description":"directory containing pseudopotential files. Default: value of the $ESPRESSO_PSEUDO environment variable if set; '$HOME/espresso/pseudo/' otherwise"},"tefield":{"type":"boolean","default":false,"description":"If .TRUE. a saw-like potential simulating an electric field is added to the bare ionic potential. See variables edir, eamp, emaxpos, eopreg for the form and size of the added potential."},"dipfield":{"type":"boolean","default":false,"description":"If .TRUE. and tefield==.TRUE. a dipole correction is also added to the bare ionic potential - implements the recipe of L. Bengtsson, PRB 59, 12301 (1999). See variables edir, emaxpos, eopreg for the form of the correction. Must be used ONLY in a slab geometry, for surface calculations, with the discontinuity FALLING IN THE EMPTY SPACE."},"lelfield":{"type":"boolean","default":false,"description":"If .TRUE. a homogeneous finite electric field described through the modern theory of the polarization is applied. This is different from tefield == .true. !"},"nberrycyc":{"type":"integer","default":1,"description":"In the case of a finite electric field ( lelfield == .TRUE. ) it defines the number of iterations for converging the wavefunctions in the electric field Hamiltonian, for each external iteration on the charge density"},"lorbm":{"type":"boolean","default":false,"description":"If .TRUE. perform orbital magnetization calculation."},"lberry":{"type":"boolean","default":false,"description":"If .TRUE. perform a Berry phase calculation. See the header of PW/src/bp_c_phase.f90 for documentation"},"gdir":{"type":"number","description":"For Berry phase calculation: direction of the k-point strings in reciprocal space. Allowed values: 1, 2, 3 1=first, 2=second, 3=third reciprocal lattice vector For calculations with finite electric fields (lelfield==.true.) \"gdir\" is the direction of the field."},"nppstr":{"type":"number","description":"For Berry phase calculation: number of k-points to be calculated along each symmetry-reduced string. The same for calculation with finite electric fields (lelfield==.true.)."},"gate":{"type":"boolean","default":false,"description":"In the case of charged cells (tot_charge .ne. 0) setting gate = .TRUE. represents the counter charge (i.e. -tot_charge) not by a homogeneous background charge but with a charged plate, which is placed at zgate (see below). Details of the gate potential can be found in T. Brumme, M. Calandra, F. Mauri; PRB 89, 245406 (2014). Note, that in systems which are not symmetric with respect to the plate, one needs to enable the dipole correction! (dipfield=.true.). Currently, symmetry can be used with gate=.true. but carefully check that no symmetry is included which maps z to -z even if in principle one could still use them for symmetric systems (i.e. no dipole correction). For nosym=.false. verbosity is set to 'high'. Note: this option was called \"monopole\" in v6.0 and 6.1 of pw.x"},"twochem":{"type":"boolean","default":false,"description":"IF .TRUE. , a two chemical potential calculation for the simulation of photoexcited systems is performed, constraining a fraction of the electrons in the conduction manifold."},"lfcp":{"type":"boolean","default":false,"description":"If .TRUE. perform a constant bias potential (constant-mu) calculation for a system with ESM method. See the header of PW/src/fcp_module.f90 for documentation. To perform the calculation, you must set a namelist FCP."},"trism":{"type":"boolean","default":false,"description":"If .TRUE. perform a 3D-RISM-SCF calculation [for details see H.Sato et al., JCP 112, 9463 (2000), doi:10.1063/1.481564]. The solvent's distributions are calculated by 3D-RISM, though solute is treated as SCF. The charge density and the atomic positions are optimized, simultaneously with the solvents. To perform the calculation, you must set a namelist RISM and a card SOLVENTS. If assume_isolated = 'esm' and esm_bc = 'bc1', Laue-RISM is calculated instead of 3D-RISM and coupled with ESM method (i.e. ESM-RISM). [for details see S.Nishihara and M.Otani, PRB 96, 115429 (2017)]. The default of mixing_beta is 0.2 for both 3D-RISM and Laue-RISM. For structural relaxation with BFGS, ignore_wolfe is always .TRUE. ."}}},"&SYSTEM":{"$schema":"http://json-schema.org/draft-07/schema#","title":"system schema","type":"object","additionalProperties":false,"anyOf":[{"properties":{"celldm":{"type":"array","items":{"type":"number"},"minItems":6,"maxItems":6}}},{"properties":{"A":{"type":"number"},"B":{"type":"number"},"C":{"type":"number"},"cosAB":{"type":"number"},"cosAC":{"type":"number"},"cosBC":{"type":"number"}}}],"properties":{"ibrav":{"type":"integer"},"nat":{"type":"integer","description":"number of atoms in the unit cell (ALL atoms, except if space_group is set, in which case, INEQUIVALENT atoms)"},"ntyp":{"type":"integer","description":"number of types of atoms in the unit cell"},"nbnd":{"type":"integer","description":"Default: for an insulator, nbnd = number of valence bands (nbnd = # of electrons /2); for a metal, 20% more (minimum 4 more)"},"nbnd_cond":{"type":"integer","description":"Default: nbnd_cond = nbnd - # of electrons / 2 in the collinear case; nbnd_cond = nbnd - # of electrons in the noncollinear case."},"tot_charge":{"type":"number","default":0},"starting_charge":{"type":"number","default":0,"description":"starting charge on atomic type 'i', to create starting potential with startingpot = 'atomic'."},"tot_magnetization":{"type":"number","default":-10000,"description":"Total majority spin charge - minority spin charge. 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If .FALSE., RMM-DIIS is performed only once."},"diago_gs_nblock":{"type":"integer","default":16,"description":"For RMM-DIIS diagonalization: blocking size of Gram-Schmidt orthogonalization"},"diago_full_acc":{"type":"boolean","default":false,"description":"If .TRUE. all the empty states are diagonalized at the same level of accuracy of the occupied ones. Otherwise the empty states are diagonalized using a larger threshold (this should not affect total energy, forces, and other ground-state properties)."},"efield":{"type":"number","description":"Amplitude of the finite electric field (in Ry a.u.; 1 a.u. = 36.3609*10^10 V/m). Used only if lelfield==.TRUE. and if k-points (K_POINTS card) are not automatic."},"efield_cart":{"$schema":"http://json-schema.org/draft-07/schema#","title":"array of 3 number elements schema","type":"array","items":{"type":"number"},"minItems":3,"maxItems":3},"efield_phase":{"type":"string","enum":["read","write","none"],"default":"none"},"startingpot":{"type":"string","enum":["atomic","file"]},"startingwfc":{"type":"string","enum":["atomic","atomic+random","random","file"],"default":"atomic+random"},"tqr":{"type":"boolean","default":false,"description":"If .true., use a real-space algorithm for augmentation charges of ultrasoft pseudopotentials and PAWsets. Faster but numerically less accurate than the default G-space algorithm. Use with care and after testing!"},"real_space":{"type":"boolean","default":false,"description":"If .true., exploit real-space localization to compute matrix elements for nonlocal projectors. Faster and in principle better scaling than the default G-space algorithm, but numerically less accurate, may lead to some loss of translational invariance. Use with care and after testing!"}}},"&IONS":{"oneOf":[{"$schema":"http://json-schema.org/draft-07/schema#","title":"ions schema","type":"object","additionalProperties":false,"oneOf":[{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp","fire"],"default":"bfgs","description":"CASE: calculation == 'relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["verlet","langevin","langevin-smc"],"default":"verlet","description":"CASE: calculation == 'md'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["bfgs","damp"],"default":"bfgs","description":"CASE: calculation == 'vc-relax'"}}},{"type":"object","additionalProperties":false,"properties":{"ion_dynamics":{"type":"string","enum":["beeman"],"default":"beeman","description":"CASE: calculation == 'vc-md'"}}}],"properties":{"ion_positions":{"type":"string","enum":["default","from_input"],"default":"default"},"ion_velocities":{"type":"string","enum":["default","from_input"],"default":"default"},"pot_extrapolation":{"type":"string","enum":["none","atomic","first_order","second_order"],"default":"atomic","description":"Used to extrapolate the potential from preceding ionic steps."},"wfc_extrapolation":{"type":"string","enum":["none","first_order","second_order"],"default":"none","description":"Used to extrapolate the wavefunctions from preceding ionic steps."},"remove_rigid_rot":{"type":"boolean","default":false,"description":"This keyword is useful when simulating the dynamics and/or the thermodynamics of an isolated system. If set to true the total torque of the internal forces is set to zero by adding new forces that compensate the spurious interaction with the periodic images. This allows for the use of smaller supercells."},"ion_temperature":{"type":"string","enum":["rescaling","rescale-v","rescale-T","reduce-T","berendsen","andersen","svr","initial","not_controlled"],"default":"not_controlled"},"tempw":{"type":"number","description":"Starting temperature (Kelvin) in MD runs target temperature for most thermostats.","default":300},"tolp":{"type":"number","description":"Tolerance for velocity rescaling. Velocities are rescaled if the run-averaged and target temperature differ more than tolp.","default":100},"delta_t":{"type":"number","default":1},"nraise":{"type":"integer","default":1},"refold_pos":{"type":"boolean","default":false,"description":"This keyword applies only in the case of molecular dynamics or damped dynamics. 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If empty, the current unit is the last.","type":"string"},"enableRender":{"description":"Whether Rupy should attempt to use Jinja templating to add context variables into the unit","type":"boolean"},"context":{"type":"object"}},"additionalProperties":true,"required":["type","flowchartId"]}],"properties":{"type":{"enum":["subworkflow"]}}}],"discriminator":{"propertyName":"type"},"required":["type"]}}},"required":["units","subworkflows"]}]''') \ No newline at end of file diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/psp/__init__.py b/src/py/mat3ra/esse/models/methods_directory/physical/psp/__init__.py index cd7477bcc..e03b3b69c 100644 --- a/src/py/mat3ra/esse/models/methods_directory/physical/psp/__init__.py +++ b/src/py/mat3ra/esse/models/methods_directory/physical/psp/__init__.py @@ -106,31 +106,39 @@ class Name(Enum): pseudopotential = "pseudopotential" -class WfcCutoff(BaseModel): - default: Optional[float] = None +class Wfc(BaseModel): + standard: Optional[float] = None """ Suggested default cutoff for wave function in Ry. """ - precision: Optional[float] = None + high: Optional[float] = None """ - Suggested stringent cutoff for wave function in Ry. + Suggested stringent cutoff for wave function in Ry for high precision calculation. + """ + low: Optional[float] = None + """ + Suggested cutoff for wave function in Ry for low precision calculation. """ -class RhoCutoff(BaseModel): - default: Optional[float] = None +class Rho(BaseModel): + standard: Optional[float] = None """ Suggested default cutoff for charge density in Ry. """ - precision: Optional[float] = None + high: Optional[float] = None + """ + Suggested stringent cutoff for charge density in Ry for high precision calculation. """ - Suggested stringent cutoff for charge density in Ry. + low: Optional[float] = None + """ + Suggested cutoff for charge density in Ry for low precision calculation. """ -class SuggestedCutoffs(BaseModel): - wfc_cutoff: Optional[WfcCutoff] = None - rho_cutoff: Optional[RhoCutoff] = None +class Cutoffs(BaseModel): + wfc: Optional[Wfc] = None + rho: Optional[Rho] = None class FileDataItem(BaseModel): @@ -172,7 +180,10 @@ class FileDataItem(BaseModel): """ name of the data category """ - suggestedCutoffs: Optional[SuggestedCutoffs] = None + cutoffs: Optional[Cutoffs] = None + """ + Suggested cutoff values for wave function and charge density. + """ class Source(BaseModel): diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/psp/file.py b/src/py/mat3ra/esse/models/methods_directory/physical/psp/file.py index 7bc153110..6770ca45b 100644 --- a/src/py/mat3ra/esse/models/methods_directory/physical/psp/file.py +++ b/src/py/mat3ra/esse/models/methods_directory/physical/psp/file.py @@ -52,31 +52,39 @@ class Name(Enum): pseudopotential = "pseudopotential" -class WfcCutoff(BaseModel): - default: Optional[float] = None +class Wfc(BaseModel): + standard: Optional[float] = None """ Suggested default cutoff for wave function in Ry. """ - precision: Optional[float] = None + high: Optional[float] = None """ - Suggested stringent cutoff for wave function in Ry. + Suggested stringent cutoff for wave function in Ry for high precision calculation. + """ + low: Optional[float] = None + """ + Suggested cutoff for wave function in Ry for low precision calculation. """ -class RhoCutoff(BaseModel): - default: Optional[float] = None +class Rho(BaseModel): + standard: Optional[float] = None """ Suggested default cutoff for charge density in Ry. """ - precision: Optional[float] = None + high: Optional[float] = None + """ + Suggested stringent cutoff for charge density in Ry for high precision calculation. """ - Suggested stringent cutoff for charge density in Ry. + low: Optional[float] = None + """ + Suggested cutoff for charge density in Ry for low precision calculation. """ -class SuggestedCutoffs(BaseModel): - wfc_cutoff: Optional[WfcCutoff] = None - rho_cutoff: Optional[RhoCutoff] = None +class Cutoffs(BaseModel): + wfc: Optional[Wfc] = None + rho: Optional[Rho] = None class FileDataItem(BaseModel): @@ -118,7 +126,10 @@ class FileDataItem(BaseModel): """ name of the data category """ - suggestedCutoffs: Optional[SuggestedCutoffs] = None + cutoffs: Optional[Cutoffs] = None + """ + Suggested cutoff values for wave function and charge density. + """ class Source(BaseModel): diff --git a/src/py/mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py b/src/py/mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py index 4a0822662..b9e963fc3 100644 --- a/src/py/mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py +++ b/src/py/mat3ra/esse/models/methods_directory/physical/psp/file_data_item.py @@ -48,31 +48,39 @@ class Name(Enum): pseudopotential = "pseudopotential" -class WfcCutoff(BaseModel): - default: Optional[float] = None +class Wfc(BaseModel): + standard: Optional[float] = None """ Suggested default cutoff for wave function in Ry. """ - precision: Optional[float] = None + high: Optional[float] = None """ - Suggested stringent cutoff for wave function in Ry. + Suggested stringent cutoff for wave function in Ry for high precision calculation. + """ + low: Optional[float] = None + """ + Suggested cutoff for wave function in Ry for low precision calculation. """ -class RhoCutoff(BaseModel): - default: Optional[float] = None +class Rho(BaseModel): + standard: Optional[float] = None """ Suggested default cutoff for charge density in Ry. """ - precision: Optional[float] = None + high: Optional[float] = None + """ + Suggested stringent cutoff for charge density in Ry for high precision calculation. """ - Suggested stringent cutoff for charge density in Ry. + low: Optional[float] = None + """ + Suggested cutoff for charge density in Ry for low precision calculation. """ -class SuggestedCutoffs(BaseModel): - wfc_cutoff: Optional[WfcCutoff] = None - rho_cutoff: Optional[RhoCutoff] = None +class Cutoffs(BaseModel): + wfc: Optional[Wfc] = None + rho: Optional[Rho] = None class FileDataItem(BaseModel): @@ -114,4 +122,7 @@ class FileDataItem(BaseModel): """ name of the data category """ - suggestedCutoffs: Optional[SuggestedCutoffs] = None + cutoffs: Optional[Cutoffs] = None + """ + Suggested cutoff values for wave function and charge density. + """