def test_standardize_cell(db_test_app):
# MgO
atoms = crystal(
symbols=[12, 8],
basis=[[0, 0, 0], [0.5, 0.5, 0.5]],
spacegroup=225,
cellpar=[4.21, 4.21, 4.21, 90, 90, 90],
)
struct = standardize_cell(
atoms, symprec=0.01, angle_tolerance=None, to_primitive=True
)
dataset = compute_symmetry_dataset(struct, symprec=0.01, angle_tolerance=None)
assert dataset["number"] == 225
assert len(dataset["rotations"]) == 48
def standard_ideal_structure(structure, settings):
atol = settings.get_attribute("angle_tolerance", None)
return standardize_cell(
structure, settings["symprec"], atol, to_primitive=False, no_idealize=False
)