From bba1692c561d1120ee0e03b041c0d7cdf0333d43 Mon Sep 17 00:00:00 2001 From: minotakm Date: Tue, 17 Dec 2024 12:07:22 +0100 Subject: [PATCH] Updated the protocols to accomodate the suggestions proposed by G.Pizzi on issue #959 in aiidalab_qe --- src/aiida_quantumespresso/workflows/pdos.py | 4 ++-- src/aiida_quantumespresso/workflows/protocols/pdos.yaml | 6 +++--- 2 files changed, 5 insertions(+), 5 deletions(-) diff --git a/src/aiida_quantumespresso/workflows/pdos.py b/src/aiida_quantumespresso/workflows/pdos.py index 09ec45012..fe39e874c 100644 --- 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 index ace259194..f8e5ceaff 100644 --- 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: