def test_can_create_direct_lattice_from_multi_data_block_cif(self):
CHFeNOS = DirectLattice.from_cif(
"tests/functional/static/valid_cifs/multi_data_block.cif",
data_block="data_CSD_CIF_ACAKOF")
assert CHFeNOS.lattice_parameters == \
(6.1250, 9.2460, 10.147, 77.16, 83.44, 80.28)
def test_creating_direct_lattice_vectors(self):
lattice = DirectLattice(CALCITE_LATTICE_PARAMETERS)
v1 = DirectLatticeVector([1, 2, 3], lattice)
v2 = lattice.vector([1, 2, 3])
assert v1 == v2
def test_error_datablock_not_given_for_multi_data_block_cif(self):
with pytest.raises(TypeError) as exception_info:
DirectLattice.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:
DirectLattice.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_can_create_crystal_from_single_datablock_cif(self):
lattice = DirectLattice.from_cif("tests/functional/static/valid_cifs/calcite_icsd.cif")
assert lattice.lattice_parameters == CALCITE_LATTICE_PARAMETERS
def test_error_if_lattice_parameter_missing_from_dict(self):
lattice_parameters = {"a": 4.99, "c": 17.002,
"alpha": 90, "beta": 90, "gamma": 120}
with pytest.raises(ValueError) as exception_info:
DirectLattice.from_dict(lattice_parameters)
assert str(exception_info.value) == "Parameter: 'b' missing from input dictionary"
def test_can_create_crystal_from_dictionary(self):
lattice_parameters = {"a": 4.99, "b": 4.99, "c": 17.002,
"alpha": 90, "beta": 90, "gamma": 120}
lattice = DirectLattice.from_dict(lattice_parameters)
assert lattice.lattice_parameters == CALCITE_LATTICE_PARAMETERS