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Chore/SOF-6991 #96

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33df1a1
update: set PBE as default model for espresso
azech-hqs Oct 25, 2023
266a097
chore: update autogenerated filters
azech-hqs Oct 25, 2023
7abfb0c
update: set directories with Yaml files explicitly
azech-hqs Oct 25, 2023
5d79966
update: set default models for exabyteml,nwchem,vasp
azech-hqs Oct 27, 2023
b3de5b1
chore: update autogenerated filters
azech-hqs Oct 27, 2023
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1 change: 1 addition & 0 deletions .github/workflows/cicd.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -27,6 +27,7 @@ jobs:
uses: ./actions/yaml/lint
with:
python-version: 3.8
targets: ./applications ./executables ./methods ./models ./templates

run-py-tests:
runs-on: ubuntu-latest
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16 changes: 1 addition & 15 deletions models/espresso/5.2.1.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -4,20 +4,6 @@ Default:
pw_scf:
- path: /pb/qm/dft/ksdft/lda?functional=pz
- path: /pb/qm/dft/ksdft/gga?functional=pbe
isDefault: true
pw_scf_bands_hse:
- path: /pb/qm/dft/ksdft/hybrid?functional=hse06
pw_esm:
- path: /pb/qm/dft/ksdft/lda?functional=pz
- path: /pb/qm/dft/ksdft/gga?functional=pbe
pw_esm_relax:
- path: /pb/qm/dft/ksdft/lda?functional=pz
- path: /pb/qm/dft/ksdft/gga?functional=pbe
pw_nscf:
- path: /pb/qm/dft/ksdft/lda?functional=pz
- path: /pb/qm/dft/ksdft/gga?functional=pbe
pw_relax:
- path: /pb/qm/dft/ksdft/lda?functional=pz
- path: /pb/qm/dft/ksdft/gga?functional=pbe
pw_vc-relax:
- path: /pb/qm/dft/ksdft/lda?functional=pz
- path: /pb/qm/dft/ksdft/gga?functional=pbe
2 changes: 2 additions & 0 deletions models/exabyteml/0.2.0.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -2,6 +2,8 @@ Default:
train:
train:
- regex: \/st\/det\/ml\/.*
- path: /st/det/ml/re/none
isDefault: true
score:
score:
- regex: \/st\/det\/ml\/.*
1 change: 1 addition & 0 deletions models/nwchem/6.6.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -2,3 +2,4 @@ Default:
nwchem:
nwchem_total_energy:
- path: '/pb/qm/dft/ksdft/hybrid?functional=b3lyp'
isDefault: true
3 changes: 3 additions & 0 deletions models/vasp/5.3.5.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,7 @@ Default:
vasp:
- path: /pb/qm/dft/ksdft/lda?functional=pz
- path: /pb/qm/dft/ksdft/gga?functional=pbe
isDefault: true
vasp_bands:
- path: /pb/qm/dft/ksdft/lda?functional=pz
- path: /pb/qm/dft/ksdft/gga?functional=pbe
Expand Down Expand Up @@ -44,6 +45,7 @@ Non-collinear:
vasp:
- path: /pb/qm/dft/ksdft/lda?functional=pz
- path: /pb/qm/dft/ksdft/gga?functional=pbe
isDefault: true
vasp_bands:
- path: /pb/qm/dft/ksdft/lda?functional=pz
- path: /pb/qm/dft/ksdft/gga?functional=pbe
Expand Down Expand Up @@ -85,6 +87,7 @@ VTST:
vasp:
- path: /pb/qm/dft/ksdft/lda?functional=pz
- path: /pb/qm/dft/ksdft/gga?functional=pbe
isDefault: true
vasp_bands:
- path: /pb/qm/dft/ksdft/lda?functional=pz
- path: /pb/qm/dft/ksdft/gga?functional=pbe
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2 changes: 1 addition & 1 deletion src/js/data/filter_trees.js
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