def test_input_types(self): """ Test that is_element() works as expected for all supported input types """ atm = Atom("V", [0, 0, 0]) self.assertTrue(is_element(atm.element)(atm)) self.assertTrue(is_element(atm.atomic_number)(atm)) self.assertTrue(is_element(atm)(atm))
def test_site_occupancy(self): """ Test that atom site occupancy is correctly parsed from CIF files. """ path = os.path.join("tests", "data", "SiC_partial_site_occ.cif") with CIFParser(path) as parser: atoms = list(parser.atoms()) for atm in filter(is_element("Si"), atoms): self.assertEqual(atm.occupancy, 0.75) for atm in filter(is_element("C"), atoms): self.assertEqual(atm.occupancy, 0.85)
def test_cif_site_occupancy(): """Test that atom site occupancy is correctly parsed from CIF files.""" path = Path(__file__).parent / "data" / "SiC_partial_site_occ.cif" with CIFParser(path) as parser: atoms = list(parser.atoms()) for atm in filter(is_element("Si"), atoms): assert atm.occupancy == 0.75 for atm in filter(is_element("C"), atoms): assert atm.occupancy == 0.85