def make_supercell(args):
if args.matrix:
matrix = sanitize_matrix(args.matrix)
maker = SupercellMaker(args.unitcell, matrix)
else:
kwargs = {}
if args.min_num_atoms:
kwargs["min_num_atoms"] = args.min_num_atoms
if args.max_num_atoms:
kwargs["max_num_atoms"] = args.max_num_atoms
maker = SupercellMaker(args.unitcell, **kwargs)
maker.supercell.structure.to(filename="SPOSCAR")
maker.supercell_info.to_json_file()
def test_sanitize_matrix_9_input_values():
actual = sanitize_matrix(list(range(9)))
expected = [[0, 1, 2], [3, 4, 5], [6, 7, 8]]
assert actual == expected
def test_sanitize_matrix_raise_error_for_improper_matrix_element_length():
with pytest.raises(ValueError):
sanitize_matrix([1, 4])
def test_sanitize_matrix_1_input_value():
actual = sanitize_matrix([4])
expected = [[4, 0, 0], [0, 4, 0], [0, 0, 4]]
assert actual == expected
def test_sanitize_matrix_3_input_values():
actual = sanitize_matrix(list(range(1, 4)))
expected = [[1, 0, 0], [0, 2, 0], [0, 0, 3]]
assert actual == expected