def test_nmr_efg(self): filename = os.path.join(test_dir, "nmr", "efg", "AlPO4", "OUTCAR") outcar = Outcar(filename) outcar.read_nmr_efg() expected_efg = [{'eta': 0.465, 'nuclear_quadrupole_moment': 146.6, 'cq': -5.573}, {'eta': 0.465, 'nuclear_quadrupole_moment': 146.6, 'cq': -5.573}, {'eta': 0.137, 'nuclear_quadrupole_moment': 146.6, 'cq': 6.327}, {'eta': 0.137, 'nuclear_quadrupole_moment': 146.6, 'cq': 6.327}, {'eta': 0.112, 'nuclear_quadrupole_moment': 146.6, 'cq': -7.453}, {'eta': 0.112, 'nuclear_quadrupole_moment': 146.6, 'cq': -7.453}, {'eta': 0.42, 'nuclear_quadrupole_moment': 146.6, 'cq': -5.58}, {'eta': 0.42, 'nuclear_quadrupole_moment': 146.6, 'cq': -5.58}] self.assertEqual(len(outcar.data["efg"][2:10]), len(expected_efg)) for e1, e2 in zip(outcar.data["efg"][2:10], expected_efg): for k in e1.keys(): self.assertAlmostEqual(e1[k], e2[k], places=5)