From 47023414fb017df7e28a84fcafbf06b3aab1181a Mon Sep 17 00:00:00 2001 From: Daniel Wortmann Date: Thu, 19 Sep 2024 11:05:19 +0200 Subject: [PATCH] Bugfix for EOS workflow --- aiida_fleur/workflows/eos.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/aiida_fleur/workflows/eos.py b/aiida_fleur/workflows/eos.py index ea717b97..dd83e0c0 100644 --- a/aiida_fleur/workflows/eos.py +++ b/aiida_fleur/workflows/eos.py @@ -173,6 +173,7 @@ def run_first(self): struc=struc_or_fleurinp.get_structuredata_ncf() else: inputs.structure = struc_or_fleurinp + struct=inputs.structure natoms = len(struc.sites) label = f'scale_{self.ctx.scalelist[i]}'.replace('.', '_') label_c = '|eos| fleur_scf_wc' @@ -215,6 +216,7 @@ def converge_scf(self): struc=struc_or_fleurinp.get_structuredata_ncf() else: inputs.structure = struc_or_fleurinp + struc=struc_or_fleurinp natoms = len(struc.sites) label = f'scale_{self.ctx.scalelist[i + 1]}'.replace('.', '_') label_c = '|eos| fleur_scf_wc'