Updated the protocols to accomodate the suggestions proposed on issue #…

…959 in aiidalab_qe. (#1052) Updated the protocols to accommodate the suggestions proposed by G.Pizzi on issue #959 in aiidalab_qe --------- Co-authored-by: Andres Ortega-Guerrero <[email protected]>
aiidateam · Jan 31, 2025 · c5617c0 · c5617c0
1 parent bcd5508
commit c5617c0
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Showing 4 changed files with 9 additions and 9 deletions.
diff --git a/src/aiida_quantumespresso/workflows/pdos.py b/src/aiida_quantumespresso/workflows/pdos.py
@@ -134,8 +134,8 @@ def validate_nscf(value, _):
     parameters = value['pw']['parameters'].get_dict()
     if parameters.get('CONTROL', {}).get('calculation', 'scf') != 'nscf':
         return '`CONTOL.calculation` in `nscf.pw.parameters` is not set to `nscf`.'
-    if parameters.get('SYSTEM', {}).get('occupations', None) != 'tetrahedra':
-        return '`SYSTEM.occupations` in `nscf.pw.parameters` is not set to `tetrahedra`.'
+    if not parameters.get('SYSTEM', {}).get('occupations', '').startswith('tetrahedra'):
+        return '`SYSTEM.occupations` in `nscf.pw.parameters` is not set to one of the `tetrahedra` options.'
 
 
 def validate_dos(value, _):

diff --git a/src/aiida_quantumespresso/workflows/protocols/pdos.yaml b/src/aiida_quantumespresso/workflows/protocols/pdos.yaml
@@ -13,12 +13,12 @@ default_inputs:
                     calculation: nscf
                     restart_mode: from_scratch
                 SYSTEM:
-                    occupations: tetrahedra
+                    occupations: tetrahedra_opt
                     nosym: True
     dos:
         parameters:
             DOS:
-                DeltaE: 0.02
+                DeltaE: 0.01
         metadata:
             options:
                 resources:
@@ -28,7 +28,7 @@ default_inputs:
     projwfc:
         parameters:
             PROJWFC:
-                DeltaE: 0.02
+                DeltaE: 0.01
         metadata:
             options:
                 resources:

diff --git a/tests/workflows/protocols/test_pdos.py b/tests/workflows/protocols/test_pdos.py
@@ -51,7 +51,7 @@ def test_electronic_type(get_pdos_generator_inputs):
     builder = PdosWorkChain.get_builder_from_protocol(
         **get_pdos_generator_inputs, electronic_type=ElectronicType.INSULATOR
     )
-    for namespace, occupations in zip((builder.scf, builder.nscf), ('fixed', 'tetrahedra')):
+    for namespace, occupations in zip((builder.scf, builder.nscf), ('fixed', 'tetrahedra_opt')):
         parameters = namespace['pw']['parameters'].get_dict()
         assert parameters['SYSTEM']['occupations'] == occupations
         assert 'degauss' not in parameters['SYSTEM']

diff --git a/tests/workflows/protocols/test_pdos/test_default.yml b/tests/workflows/protocols/test_pdos/test_default.yml
@@ -9,7 +9,7 @@ dos:
       withmpi: true
   parameters:
     DOS:
-      DeltaE: 0.02
+      DeltaE: 0.01
 nscf:
   kpoints_distance: 0.1
   kpoints_force_parity: false
@@ -39,7 +39,7 @@ nscf:
         ecutrho: 240.0
         ecutwfc: 30.0
         nosym: true
-        occupations: tetrahedra
+        occupations: tetrahedra_opt
     pseudos:
       Si: Si<md5=57fa15d98af99972c7b7aa5c179b0bb8>
 projwfc:
@@ -52,7 +52,7 @@ projwfc:
       withmpi: true
   parameters:
     PROJWFC:
-      DeltaE: 0.02
+      DeltaE: 0.01
 scf:
   kpoints_distance: 0.15
   kpoints_force_parity: false