def test_two_shells(self):
conf_pars = ConfigParameters(_rpath + 'parse_shells_4.cfg')
conf_pars.parse_shells()
res = conf_pars.shells
expected = [{
'user_index': 1,
'lshell': 2,
'ion_list': np.array([4, 5, 6, 7])
}, {
'user_index':
2,
'lshell':
1,
'ion_list':
np.array([0, 1, 2, 3]),
'tmatrix':
np.array([[0., 1., 0.], [1., 0., 0.], [0., 0., 1.]])
}]
# ...lousy way to test equality of two dictionaries containing numpy arrays
self.assertEqual(len(res), len(expected))
arr = res[0].pop('ion_list')
arr_exp = expected[0].pop('ion_list')
self.assertEqual(arr, arr_exp)
arr = res[1].pop('ion_list')
arr_exp = expected[1].pop('ion_list')
self.assertEqual(arr, arr_exp)
arr = res[1].pop('tmatrix')
arr_exp = expected[1].pop('tmatrix')
self.assertEqual(arr, arr_exp)
self.assertListEqual(res, expected)
def test_two_shells_with_corr_false(self):
conf_pars = ConfigParameters(_rpath + 'parse_shells_5.cfg')
conf_pars.parse_shells()
res = conf_pars.shells
expected = [{
'user_index': 1,
'lshell': 2,
'ions': {
'nion': 4,
'ion_list': [[4], [5], [6], [7]]
},
'corr': True,
'ion_sort': None
}, {
'user_index': 2,
'lshell': 1,
'ions': {
'nion': 4,
'ion_list': [[0], [1], [2], [3]]
},
'corr': False,
'ion_sort': None
}]
self.assertEqual(len(res), len(expected))
arr = res[0].pop('ions')
arr_exp = expected[0].pop('ions')
self.assertDictEqual(arr, arr_exp)
arr = res[1].pop('ions')
arr_exp = expected[1].pop('ions')
self.assertDictEqual(arr, arr_exp)
self.assertListEqual(res, expected)
def test_two_shells(self):
conf_pars = ConfigParameters(_rpath + 'parse_shells_4.cfg')
conf_pars.parse_shells()
res = conf_pars.shells
expected = [{
'user_index': 1,
'lshell': 2,
'ions': {
'nion': 4,
'ion_list': [[4], [5], [6], [7]]
},
'corr': True,
'ion_sort': None
}, {
'user_index':
2,
'lshell':
1,
'ions': {
'nion': 4,
'ion_list': [[0], [1], [2], [3]]
},
'tmatrix':
np.array([[0., 1., 0.], [1., 0., 0.], [0., 0., 1.]]),
'corr':
True,
'ion_sort':
None
}]
# ...lousy way to test equality of two dictionaries containing numpy arrays
self.assertEqual(len(res), len(expected))
arr = res[0].pop('ions')
arr_exp = expected[0].pop('ions')
self.assertDictEqual(arr, arr_exp)
arr = res[1].pop('ions')
arr_exp = expected[1].pop('ions')
self.assertDictEqual(arr, arr_exp)
arr = res[1].pop('tmatrix')
arr_exp = expected[1].pop('tmatrix')
self.assertEqual(arr, arr_exp)
self.assertListEqual(res, expected)
def test_sh_required(self):
conf_pars = ConfigParameters(_rpath + 'parse_shells_3.cfg')
err_mess = "Required parameter"
with self.assertRaisesRegexp(Exception, err_mess):
conf_pars.parse_shells()
def test_bad_indices(self):
conf_pars = ConfigParameters(_rpath + 'parse_shells_2.cfg')
err_mess = "Failed to extract shell indices"
with self.assertRaisesRegexp(ValueError, err_mess):
conf_pars.parse_shells()
def test_no_shell(self):
conf_pars = ConfigParameters(_rpath + 'parse_shells_1.cfg')
err_mess = "No projected shells"
with self.assertRaisesRegexp(AssertionError, err_mess):
conf_pars.parse_shells()