From 3a8f942bf54353feefab8e0192b0ff8bc148f238 Mon Sep 17 00:00:00 2001 From: AndresOrtegaGuerrero Date: Wed, 8 Jan 2025 19:11:06 +0000 Subject: [PATCH] allowing tetrahedra_opt option for nscf --- src/aiida_quantumespresso/workflows/pdos.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/aiida_quantumespresso/workflows/pdos.py b/src/aiida_quantumespresso/workflows/pdos.py index 311d8237f..be5076189 100644 --- a/src/aiida_quantumespresso/workflows/pdos.py +++ b/src/aiida_quantumespresso/workflows/pdos.py @@ -131,8 +131,8 @@ 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 parameters.get('SYSTEM', {}).get('occupations', None) not in ['tetrahedra', 'tetrahedra_opt']: + return '`SYSTEM.occupations` in `nscf.pw.parameters` is not set to `tetrahedra` or `tetrahedra_opt`.' def validate_dos(value, _):