def test_atom_hybridization(): a = Atom(6) assert a.get_hybridization() == 0 # unassigned a.set_hybridization(3) assert a.get_hybridization() == 3 # assigned (here sp3 hybridized) with pytest.raises(TypeError): a.set_hybridization(1.0) with pytest.raises(ValueError): a.set_hybridization(0) assert a.get_hybridization() == 3 # check nothing has changed
def test_atom_copy(): a1 = Atom(1, xyz=[0.0, 0.0, 1.0], idx=1, hybridization=3) a2 = Atom.from_atom(a1) assert a1 == a2 assert a1.get_hybridization() == a2.get_hybridization()