From aa8b5c12de978c7b92a07ca7dd3c66895753a40e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Philipp=20R=C3=BC=C3=9Fmann?= Date: Thu, 30 Nov 2023 14:03:33 +0000 Subject: [PATCH] Fix alatbasis in jij workchain --- aiida_kkr/workflows/jijs.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/aiida_kkr/workflows/jijs.py b/aiida_kkr/workflows/jijs.py index f39bbc82..70e42f01 100644 --- a/aiida_kkr/workflows/jijs.py +++ b/aiida_kkr/workflows/jijs.py @@ -416,8 +416,8 @@ def _get_jijrad(self): alat_ang = get_alat_from_bravais(np.array(struc.cell), struc.pbc[2]) # maybe use value provided in input instead - para = {k.lower(): v for k, v in self.ctx.parent_calc.inputs.parameters.get_dict().items()} - if 'use_alat_input' in para or 'use_input_alat' in para: + para = {k.lower(): v for k, v in self.ctx.parent_calc.inputs.parameters.get_dict().items() if v is not None} + if para.get('use_alat_input', False) or para.get('use_input_alat', False): alat_ang = para.get('alatbasis') * BOHR_A # now have Jij radius in alat units