def test_piyzaz_chemical_formula(): """ Testing chemical formula for PIYZAZ in 111 and 222 packing""" piyzaz111 = Molecule(read=piyzaz111_xyz) assert piyzaz111.get_chemical_formula() == {'C': 8, 'Cd': 2} piyzaz222 = Molecule(read=piyzaz222_xyz) assert piyzaz222.get_chemical_formula() == {'C': 64, 'Cd': 16}
def test_benzene_chemical_formula(): """ Tests chemical formula for benzene molecule """ benzene = Molecule(read=benzene_xyz) assert benzene.get_chemical_formula() == {'C': 6, 'H': 6}