diff --git a/simulationdataschema/model_system.py b/simulationdataschema/model_system.py index e4f5354e..9a513f22 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 ) @@ -480,7 +480,7 @@ def resolve_bulk_symmetry(self, original_atomic_cell, logger): primitive_atomic_cell.atomic_numbers = primitive_num primitive_atomic_cell.wyckoff_letters = primitive_wyckoff primitive_atomic_cell.equivalent_atoms = primitive_equivalent_atoms - RealSpace().get_real_space_parameters(primitive_atomic_cell, logger) + primitive_atomic_cell.get_real_space_parameters(logger) # Populating the standarized Atoms information standard_atomic_cell = AtomicCell() @@ -492,7 +492,7 @@ def resolve_bulk_symmetry(self, original_atomic_cell, logger): standard_atomic_cell.atomic_numbers = standard_num standard_atomic_cell.wyckoff_letters = standard_wyckoff standard_atomic_cell.equivalent_atoms = standard_equivalent_atoms - RealSpace().get_real_space_parameters(standard_atomic_cell, logger) + standard_atomic_cell.get_real_space_parameters(logger) # Getting prototype_formula, prototype_aflow_id, and strukturbericht designation from # standarized Wyckoff numbers and the space group number @@ -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())