def test_caffeine_molecular_weight():
""" Testing impotant stuff here """
caffeine = Molecule(atoms=['C'] * 8 + ['H'] * 10 + ['N'] * 4 + ['O'] * 2,
coordinates=[])
mw = caffeine.get_molecular_weight()
assert np.isclose(mw, 194.194, atol=0.01)
def test_benzene_molecular_weight():
""" Tests molecular weight calculation for benzene molecule """
benzene = Molecule(read=benzene_xyz)
mw = benzene.get_molecular_weight()
assert np.isclose(mw, 78.11, atol=0.01)