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_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_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_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