def test_grouped_atom_indices(complex_monoclinic_structure): symmetrizer = StructureSymmetrizer(complex_monoclinic_structure) actual = symmetrizer.grouped_atom_indices() assert actual == {'H1_a': [0], 'He1_m': [1, 2], 'He2_m': [3, 4]}
def group_by_non_equiv_sites(structure: Structure): symmetrizer = StructureSymmetrizer(structure) return symmetrizer.grouped_atom_indices()