def test_parameters(self, params):
"""Test if function outputs the correct parameters."""
file, ri, mi, wi, li = params
r, m, w, l = utils.read_gamess(os.path.join(dir_path, file))
assert np.allclose(r, ri)
assert np.allclose(m, mi)
assert np.allclose(w, wi)
assert np.allclose(l, li)
def test_no_frequencies(self):
"""Test if function raises a ``ValueError`` when the frequencies array is empty."""
with pytest.raises(
ValueError,
match="No vibrational frequencies found in the output file"):
utils.read_gamess(os.path.join(dir_path, "gamess_dummy_w.out"))
def test_no_masses(self):
"""Test if function raises a ``ValueError`` when the atomic masses array is empty."""
with pytest.raises(ValueError,
match="No atomic masses found in the output file"):
utils.read_gamess(os.path.join(dir_path, "gamess_dummy_m.out"))