def setUpClass(cls):
f = 'data/kappa-m505028.hdf5'
cls.qs = [
'frequency', 'gamma', 'group_velocity',
'lattice_thermal_conductivity', 'lifetime', 'mean_free_path',
'mode_kappa', 'occupation', 'qpoint', 'temperature', 'weight'
]
cls.d = load.phono3py(f, cls.qs)
cls.ts = len(cls.d['temperature'])
cls.qpts = len(cls.d['qpoint'])
cls.bands = len(cls.d['frequency'][0])
def test_kappa(self, mock_h5py):
q = 'kappa'
data = {q: np.zeros((2, 3)),
'temperature': np.array([0, 1]),
'qpoint': np.array([0, 1])}
mock_data = MagicMock()
mock_data.__getitem__.side_effect = data.__getitem__
mock_data.__iter__.side_effect = data.__iter__
mock_data.__contains__.side_effect = data.__contains__
mock_h5py.return_value = mock_data
data2 = load.phono3py('mock', q)
mock_h5py.assert_called_once()
for q2 in ['lattice_thermal_conductivity', 'temperature', 'meta']:
self.assertIn(q2, data2)
mock_data.close.assert_called_once()
def test_gv_by_gv(self, mock_h5py):
q = 'gv_by_gv'
data = {q: np.zeros((2, 3, 6)),
'temperature': np.array([0, 1]),
'qpoint': np.array([0, 1])}
mock_data = MagicMock()
mock_data.__getitem__.side_effect = data.__getitem__
mock_data.__iter__.side_effect = data.__iter__
mock_data.__contains__.side_effect = data.__contains__
mock_h5py.return_value = mock_data
data2 = load.phono3py('mock', q)
mock_h5py.assert_called_once()
for q2 in [q, 'meta']:
self.assertIn(q2, data2)
mock_data.close.assert_called_once()
def test_wideband(self, mock_h5py):
q = 'wideband'
data = {'frequency': np.zeros((2, 3)),
'gamma': np.zeros((2, 2, 3)),
'temperature': np.array([0, 1]),
'qpoint': np.array([0, 1])}
mock_data = MagicMock()
mock_data.__getitem__.side_effect = data.__getitem__
mock_data.__iter__.side_effect = data.__iter__
mock_data.__contains__.side_effect = data.__contains__
mock_h5py.return_value = mock_data
data2 = load.phono3py('mock', q)
mock_h5py.assert_called_once()
for q2 in ['frequency', 'gamma', 'temperature', 'qpoint', 'meta']:
self.assertIn(q2, data2)
mock_data.close.assert_called_once()
def test_mode_kappa(self, mock_h5py):
q = 'mode_kappa'
data = {q: np.ones((2, 2, 3, 3)),
'kappa': np.full((2, 3), 6),
'weight': np.ones(2),
'mesh': np.full(3, 2),
'temperature': np.array([0, 1]),
'qpoint': np.array([0, 1])}
mock_data = MagicMock()
mock_data.__getitem__.side_effect = data.__getitem__
mock_data.__iter__.side_effect = data.__iter__
mock_data.__contains__.side_effect = data.__contains__
mock_h5py.return_value = mock_data
data2 = load.phono3py('mock', q)
mock_h5py.assert_called_once()
for q2 in [q, 'temperature', 'meta']:
self.assertIn(q2, data2)
mock_data.close.assert_called_once()
