def test_null_lattice_vectors(null_lattice_vector_structure): """Make sure null lattice vectors are handled This also respresents a test for successful conversion to pymatgen Molecule """ assert isinstance(_get_molecule(null_lattice_vector_structure), Molecule) assert isinstance(get_pymatgen(null_lattice_vector_structure), Molecule)
def test_null_species(null_species_structure): """Make sure null species are handled""" assert isinstance(get_pymatgen(null_species_structure), PymatgenStructure)
def test_special_species(SPECIAL_SPECIES_STRUCTURES): """Make sure vacancies and non-chemical symbols ("X") are handled""" for special_structure in SPECIAL_SPECIES_STRUCTURES: structure = Structure(special_structure) assert isinstance(get_pymatgen(structure), PymatgenStructure)
def test_successful_conversion_structure(structure): """Make sure its possible to convert to pymatgen Structure""" assert isinstance(_get_structure(structure), PymatgenStructure) assert isinstance(get_pymatgen(structure), PymatgenStructure)
def test_successful_conversion(RAW_STRUCTURES): """Make sure its possible to convert""" for structure in RAW_STRUCTURES: assert isinstance(get_pymatgen(Structure(structure)), (PymatgenStructure, Molecule))
def test_null_positions(null_position_structure): """Make sure null positions are handled""" assert isinstance(get_pymatgen(null_position_structure), PymatgenStructure) assert isinstance(_get_structure(null_position_structure), PymatgenStructure) assert isinstance(_get_molecule(null_position_structure), Molecule)