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()