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"))