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Updated the protocols to accomodate the suggestions proposed on issue #959 in aiidalab_qe. #1052

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Updated the protocols to accomodate the suggestions proposed on issue #959 in aiidalab_qe. #1052

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4 changes: 2 additions & 2 deletions src/aiida_quantumespresso/workflows/pdos.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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, _):
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6 changes: 3 additions & 3 deletions src/aiida_quantumespresso/workflows/protocols/pdos.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -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:
Expand All @@ -28,7 +28,7 @@ default_inputs:
projwfc:
parameters:
PROJWFC:
DeltaE: 0.02
DeltaE: 0.01
metadata:
options:
resources:
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