def test_calc_results():
parsed_args = parse_args_main_vasp(["cr", "-d", "Va_O1_0", "Va_O1_1"])
expected = Namespace(
dirs=[Path("Va_O1_0"), Path("Va_O1_1")],
func=parsed_args.func,
)
assert parsed_args == expected
def test_make_poscars_w_options():
parsed_args = parse_args_main_vasp(
["mp", "-e", "Mg", "O", "--e_above_hull", "0.1"])
expected = Namespace(elements=["Mg", "O"],
e_above_hull=0.1,
func=parsed_args.func)
assert parsed_args == expected
def test_make_local_extrema_wo_options(mocker):
mock_chgcar = mocker.patch("pydefect.cli.vasp.main_vasp.Chgcar")
parsed_args = parse_args_main_vasp(["le", "-v", "CHGCAR"])
expected = Namespace(volumetric_data=[mock_chgcar.from_file.return_value],
find_max=False,
info=None,
threshold_frac=None,
threshold_abs=None,
min_dist=0.5,
tol=0.5,
radius=0.4,
func=parsed_args.func)
assert parsed_args == expected
mock_chgcar.from_file.assert_called_once_with("CHGCAR")
def test_make_local_extrema_w_options(mocker):
mock_chgcar = mocker.patch("pydefect.cli.vasp.main_vasp.Chgcar")
parsed_args = parse_args_main_vasp([
"le", "-v", "CHGCAR", "--find_max", "--info", "a", "--threshold_frac",
"0.1", "--threshold_abs", "0.2", "--min_dist", "0.3", "--tol", "0.4",
"--radius", "0.5"
])
expected = Namespace(volumetric_data=[mock_chgcar.from_file.return_value],
find_max=True,
info="a",
threshold_frac=0.1,
threshold_abs=0.2,
min_dist=0.3,
tol=0.4,
radius=0.5,
func=parsed_args.func)
assert parsed_args == expected
def test_band_edge_orbital_infos(mocker):
mock_p_edge_state = mocker.Mock(spec=PerfectBandEdgeState, autospec=True)
def side_effect(filename):
if filename == "perfect_band_edge_state.json":
return mock_p_edge_state
else:
raise ValueError
mocker.patch("pydefect.cli.main.loadfn", side_effect=side_effect)
parsed_args = parse_args_main_vasp([
"beoi", "-d", "Va_O1_0", "Va_O1_1", "-pbes",
"perfect_band_edge_state.json"
])
expected = Namespace(dirs=[Path("Va_O1_0"),
Path("Va_O1_1")],
p_state=mock_p_edge_state,
func=parsed_args.func)
assert parsed_args == expected
def test_unitcell(mocker):
mock = mocker.patch("pydefect.cli.vasp.main_vasp.Vasprun")
mock_outcar = mocker.patch("pydefect.cli.vasp.main_vasp.Outcar")
parsed_args = parse_args_main_vasp([
"u", "-vb", "vasprun.xml", "-ob", "OUTCAR-1", "-odc", "OUTCAR-2",
"-odi", "OUTCAR-3", "-n", "name"
])
# func is a pointer so need to point the same address.
expected = Namespace(
vasprun_band=mock.return_value,
outcar_band=mock_outcar.return_value,
outcar_dielectric_clamped=mock_outcar.return_value,
outcar_dielectric_ionic=mock_outcar.return_value,
name="name",
func=parsed_args.func,
)
assert parsed_args == expected
mock.assert_called_once_with("vasprun.xml")
mock_outcar.assert_any_call("OUTCAR-1")
mock_outcar.assert_any_call("OUTCAR-2")
mock_outcar.assert_called_with("OUTCAR-3")
def test_defect_entries():
parsed_args = parse_args_main_vasp(["de"])
expected = Namespace(func=parsed_args.func)
assert parsed_args == expected
def test_perfect_band_edge_state():
parsed_args = parse_args_main_vasp(["pbes", "-d", "Va_O1_0"])
expected = Namespace(dir=Path("Va_O1_0"), func=parsed_args.func)
assert parsed_args == expected