def test_error_if_space_group_missing_from_dict(self):
crystal_info = {"a": 4.99, "b": 4.99, "c": 17.002,
"alpha": 90, "beta": 90, "gamma": 120}
with pytest.raises(ValueError) as exception_info:
Crystal.from_dict(crystal_info)
assert str(exception_info.value) == \
"Parameter: 'space_group' missing from input dictionary"
def test_can_add_sites_one_by_one(self):
calcite = Crystal([4.99, 4.99, 17.002, 90, 90, 120], "R -3 c H")
assert calcite.sites == {}
calcite.add_sites({"Ca1": CALCITE_ATOMIC_SITES["Ca1"]})
calcite.add_sites({"C1": CALCITE_ATOMIC_SITES["C1"]})
calcite.add_sites({"O1": CALCITE_ATOMIC_SITES["O1"]})
expected_sites = {name: Site(ion, position)
for name, (ion, position) in CALCITE_ATOMIC_SITES.items()}
assert calcite.sites == expected_sites
def test_atomic_sites_loaded_if_given(self):
crystal_info = {"a": 4.99, "b": 4.99, "c": 17.002,
"alpha": 90, "beta": 90, "gamma": 120,
"space_group": "R -3 c H", "sites": CALCITE_ATOMIC_SITES}
calcite = Crystal.from_dict(crystal_info)
expected_sites = {name: Site(ion, position)
for name, (ion, position) in CALCITE_ATOMIC_SITES.items()}
assert calcite.sites == expected_sites
def test_can_create_crystal_from_multi_data_block_cif(self):
CHFeNOS = Crystal.from_cif(
"tests/functional/static/valid_cifs/multi_data_block.cif",
data_block="data_CSD_CIF_ACAKOF")
assert CHFeNOS.a == 6.1250
assert CHFeNOS.b == 9.2460
assert CHFeNOS.c == 10.147
assert CHFeNOS.alpha == 77.16
assert CHFeNOS.beta == 83.44
assert CHFeNOS.gamma == 80.28
assert CHFeNOS.space_group == "P -1"
def test_can_create_crystal_from_dictionary(self):
crystal_info = {"a": 4.99, "b": 4.99, "c": 17.002,
"alpha": 90, "beta": 90, "gamma": 120,
"space_group": "R -3 c H"}
calcite = Crystal.from_dict(crystal_info)
assert calcite.a == 4.99
assert calcite.b == 4.99
assert calcite.c == 17.002
assert calcite.alpha == 90
assert calcite.beta == 90
assert calcite.gamma == 120
assert calcite.space_group == "R -3 c H"
def test_can_create_crystal_from_single_datablock_cif(self):
calcite = Crystal.from_cif("tests/functional/static/valid_cifs/calcite_icsd.cif")
assert calcite.a == 4.99
assert calcite.b == 4.99
assert calcite.c == 17.002
assert calcite.alpha == 90
assert calcite.beta == 90
assert calcite.gamma == 120
assert calcite.space_group == "R -3 c H"
expected_sites = {name: Site(ion, position)
for name, (ion, position) in CALCITE_ATOMIC_SITES.items()}
assert calcite.sites == expected_sites
def test_error_datablock_not_given_for_multi_data_block_cif(self):
with pytest.raises(TypeError) as exception_info:
Crystal.from_cif("tests/functional/static/valid_cifs/multi_data_block.cif")
assert str(exception_info.value) == \
("__init__() missing keyword argument: 'data_block'. "
"Required when input CIF has multiple data blocks.")
def test_error_if_lattice_parameter_is_missing_from_cif(selfs):
with pytest.raises(ValueError) as exception_info:
Crystal.from_cif(
"tests/functional/static/invalid_cifs/calcite_icsd_missing_lattice_parameter.cif")
assert str(exception_info.value) == \
"Parameter: 'cell_length_b' missing from input CIF"
def test_adding_multiple_sites_at_once(self):
calcite = Crystal([4.99, 4.99, 17.002, 90, 90, 120], "R -3 c H")
calcite.add_sites(CALCITE_ATOMIC_SITES)
expected_sites = {name: Site(ion, position)
for name, (ion, position) in CALCITE_ATOMIC_SITES.items()}
assert calcite.sites == expected_sites