feat/SOF-7065

assets/espresso/average_x.in.j2

@@ -0,0 +1,3 @@
+{%- for key, value in system %}
+    {{ key }} = {{ value }}
+{%- endfor %}

executables/espresso/average.x.yml

@@ -16,6 +16,9 @@ flavors:
     staticContext:
       average:
         !include 'executables/espresso/staticContext/average.x.yml#/average'
+    requiredKeys:
+      - "nfile"
+      - "file_params"
 
   average_potential:
     input:
@@ -30,4 +33,7 @@ flavors:
     contextProviders: []
     staticContext:
       average_potential:
-        !include 'executables/espresso/staticContext/average.x.yml#/average_potential'
+        !include 'executables/espresso/staticContext/average.x.yml#/average_potential'\
+    requiredKeys:
+      - "nfile"
+      - "file_params"

executables/espresso/bands.x.yml

@@ -17,3 +17,16 @@ flavors:
     staticContext:
       bands:
         !include 'executables/espresso/staticContext/bands.x.yml#/bands'
+    requiredKeys:
+      - prefix,
+      - outdir,
+      - filband,
+      - spin_component,
+      - lsigma,
+      - lp,
+      - filp,
+      - lsym,
+      - no_overlap,
+      - plot_2d,
+      - firstk,
+      - lastk

executables/espresso/staticContext/average.x.yml

@@ -1,11 +1,12 @@
 average: &average
-  fields:
-  - 1
-  - 'pp.dat'
-  - 1.0
-  - 3000
-  - 3
-  - 3.0000
+  input:
+    nfile: 1
+    file_params:
+      - filename: pp.dat
+        weight: 1.0
+        npt: 3000
+        idir: 3
+        awin: 3.0000
 
 average_potential:
   <<: *average

templates/espresso/average.x.yml

@@ -1,4 +1,4 @@
-- content: !readFile 'assets/espresso/average.x.in.j2'
+- content: !readFile 'assets/espresso/average_x.in.j2'
   name: average.in
   applicationName: espresso
   executableName: average.x

templates/espresso/bands.x.yml

@@ -1,4 +1,4 @@
-- content: !readFile 'assets/espresso/bands.x.in.j2'
+- content: !readFile 'assets/espresso/bands_x.in.j2'
   name: bands.in
   applicationName: espresso
   executableName: bands.x

templates/espresso/dos.x.yml

@@ -1,4 +1,4 @@
-- content: !readFile 'assets/espresso/dos.x.in.j2'
+- content: !readFile 'assets/espresso/dos_x.in.j2'
   name: dos.in
   applicationName: espresso
   executableName: dos.x

templates/espresso/dynmat.x.yml

@@ -1,4 +1,4 @@
-- content: !readFile 'assets/espresso/matdyn.x.in.j2'
+- content: !readFile 'assets/espresso/matdyn_x.in.j2'
   name: dynmat_grid.in
   applicationName: espresso
   executableName: dynmat.x

templates/espresso/epsilon.x.yml

@@ -1,4 +1,4 @@
-- content: !readFile 'assets/espresso/epsilon.x.in.j2'
+- content: !readFile 'assets/espresso/epsilon_x.in.j2'
   name: epsilon.in
   applicationName: espresso
   executableName: epsilon.x

templates/espresso/gw.x.yml

@@ -1,9 +1,9 @@
-- content: !readFile 'assets/espresso/gw.x.in.j2'
+- content: !readFile 'assets/espresso/gw_x.in.j2'
   name: gw_bands_plasmon_pole.in
   applicationName: espresso
   executableName: gw.x
 
-- content: !readFile 'assets/espresso/gw.x.in.j2'
+- content: !readFile 'assets/espresso/gw_x.in.j2'
   name: gw_bands_full_frequency.in
   applicationName: espresso
   executableName: gw.x

templates/espresso/hp.x.yml

@@ -1,4 +1,4 @@
-- content: !readFile 'assets/espresso/hp.x.in.j2'
+- content: !readFile 'assets/espresso/hp_x.in.j2'
   name: hp.in
   applicationName: espresso
   executableName: hp.x

templates/espresso/matdyn.x.yml

@@ -1,9 +1,9 @@
-- content: !readFile 'assets/espresso/matdyn.x.in.j2'
+- content: !readFile 'assets/espresso/matdyn_x.in.j2'
   name: matdyn_grid.in
   applicationName: espresso
   executableName: matdyn.x
 
-- content: !readFile 'assets/espresso/matdyn.x.in.j2'
+- content: !readFile 'assets/espresso/matdyn_x.in.j2'
   name: matdyn_path.in
   applicationName: espresso
   executableName: matdyn.x

templates/espresso/neb.x.yml

@@ -1,4 +1,4 @@
-- content: !readFile 'assets/espresso/neb.x.in.j2'
+- content: !readFile 'assets/espresso/neb_x.in.j2'
   name: neb.in
   applicationName: espresso
   executableName: neb.x

templates/espresso/ph.x.yml

@@ -1,29 +1,29 @@
-- content: !readFile 'assets/espresso/ph.x.in.j2'
+- content: !readFile 'assets/espresso/ph_x.in.j2'
   name: ph_grid.in
   applicationName: espresso
   executableName: ph.x
 
-- content: !readFile 'assets/espresso/ph.x.in.j2'
+- content: !readFile 'assets/espresso/ph_x.in.j2'
   name: ph_path.in
   applicationName: espresso
   executableName: ph.x
 
-- content: !readFile 'assets/espresso/ph.x.in.j2'
+- content: !readFile 'assets/espresso/ph_x.in.j2'
   name: ph_gamma.in
   applicationName: espresso
   executableName: ph.x
 
-- content: !readFile 'assets/espresso/ph.x.in.j2'
+- content: !readFile 'assets/espresso/ph_x.in.j2'
   name: ph_init_qpoints.in
   applicationName: espresso
   executableName: ph.x
 
-- content: !readFile 'assets/espresso/ph.x.in.j2'
+- content: !readFile 'assets/espresso/ph_x.in.j2'
   name: ph_grid_restart.in
   applicationName: espresso
   executableName: ph.x
 
-- content: !readFile 'assets/espresso/ph.x.in.j2'
+- content: !readFile 'assets/espresso/ph_x.in.j2'
   name: ph_single_irr_qpt.in
   applicationName: espresso
   executableName: ph.x

templates/espresso/pp.x.yml

@@ -1,9 +1,9 @@
-- content: !readFile 'assets/espresso/pp.x.in.j2'
+- content: !readFile 'assets/espresso/pp_x.in.j2'
   name: pp_density.in
   applicationName: espresso
   executableName: pp.x
 
-- content: !readFile 'assets/espresso/pp.x.in.j2'
+- content: !readFile 'assets/espresso/pp_x.in.j2'
   name: pp_electrostatic_potential.in
   applicationName: espresso
   executableName: pp.x

templates/espresso/projwfc.x.yml

@@ -1,4 +1,4 @@
-- content: !readFile 'assets/espresso/projwfc.x.in.j2'
+- content: !readFile 'assets/espresso/projwfc_x.in.j2'
   name: projwfc.in
   applicationName: espresso
   executableName: projwfc.x

templates/espresso/pw.x.yml

@@ -1,54 +1,54 @@
-- content: !readFile 'assets/espresso/pw.x.in.j2'
+- content: !readFile 'assets/espresso/pw_x.in.j2'
   name: pw_scf.in
   applicationName: espresso
   executableName: pw.x
 
-- content: !readFile 'assets/espresso/pw.x.in.j2'
+- content: !readFile 'assets/espresso/pw_x.in.j2'
   name: pw_scf_bands_hse.in
   applicationName: espresso
   executableName: pw.x
 
-- content: !readFile 'assets/espresso/pw.x.in.j2'
+- content: !readFile 'assets/espresso/pw_x.in.j2'
   name: pw_esm.in
   applicationName: espresso
   executableName: pw.x
 
-- content: !readFile 'assets/espresso/pw.x.in.j2'
+- content: !readFile 'assets/espresso/pw_x.in.j2'
   name: pw_esm_relax.in
   applicationName: espresso
   executableName: pw.x
 
-- content: !readFile 'assets/espresso/pw.x.in.j2'
+- content: !readFile 'assets/espresso/pw_x.in.j2'
   name: pw_scf_kpt_conv.in
   applicationName: espresso
   executableName: pw.x
 
-- content: !readFile 'assets/espresso/pw.x.in.j2'
+- content: !readFile 'assets/espresso/pw_x.in.j2'
   name: pw_nscf.in
   applicationName: espresso
   executableName: pw.x
 
-- content: !readFile 'assets/espresso/pw.x.in.j2'
+- content: !readFile 'assets/espresso/pw_x.in.j2'
   name: pw_relax.in
   applicationName: espresso
   executableName: pw.x
 
-- content: !readFile 'assets/espresso/pw.x.in.j2'
+- content: !readFile 'assets/espresso/pw_x.in.j2'
   name: pw_vc_relax.in
   applicationName: espresso
   executableName: pw.x
 
-- content: !readFile 'assets/espresso/pw.x.in.j2'
+- content: !readFile 'assets/espresso/pw_x.in.j2'
   name: pw_bands.in
   applicationName: espresso
   executableName: pw.x
 
-- content: !readFile 'assets/espresso/pw.x.in.j2'
+- content: !readFile 'assets/espresso/pw_x.in.j2'
   name: pw_scf_hse.in
   applicationName: espresso
   executableName: pw.x
 
-- content: !readFile 'assets/espresso/pw.x.in.j2'
+- content: !readFile 'assets/espresso/pw_x.in.j2'
   name: pw_scf_dft_u.in
   applicationName: espresso
   executableName: pw.x

templates/espresso/q2r.x.yml

@@ -1,4 +1,4 @@
-- content: !readFile 'assets/espresso/q2r.x.in.j2'
+- content: !readFile 'assets/espresso/q2r_x.in.j2'
   name: q2r.in
   applicationName: espresso
   executableName: q2r.x