From 6866cfced99c41b9710bb6468ee5dcac5f947554 Mon Sep 17 00:00:00 2001 From: JosePizarro3 Date: Mon, 29 Jan 2024 14:39:17 +0100 Subject: [PATCH] Fixed to_ase_atoms --- simulationdataschema/model_system.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/simulationdataschema/model_system.py b/simulationdataschema/model_system.py index e4f5354e..9f93c2b8 100644 --- a/simulationdataschema/model_system.py +++ b/simulationdataschema/model_system.py @@ -411,7 +411,7 @@ def resolve_bulk_symmetry(self, original_atomic_cell, logger): """ symmetry = {} try: - ase_atoms = original_atomic_cell.to_ase_atoms(original_atomic_cell, logger) + ase_atoms = original_atomic_cell.to_ase_atoms(logger) symmetry_analyzer = SymmetryAnalyzer( ase_atoms, symmetry_tol=config.normalize.symmetry_tolerance ) @@ -608,7 +608,7 @@ def resolve_chemical_formulas(self, formula): def normalize(self, archive, logger): atomic_cell = check_parent_and_atomic_cell(self, logger) - ase_atoms = atomic_cell.to_ase_atoms(atomic_cell, logger) + ase_atoms = atomic_cell.to_ase_atoms(logger) formula = None try: formula = Formula(ase_atoms.get_chemical_formula())