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()