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