def test_constructor_assertions(self):
with self.assertRaises(ValueError):
# noinspection PyUnusedLocal
poor_tester = AbinsModules.KpointsData(num_k=0.1, num_atoms=2)
with self.assertRaises(ValueError):
# noinspection PyUnusedLocal
poor_tester = AbinsModules.KpointsData(num_k=1, num_atoms=-2)
def _rearrange_data(self, data=None):
"""
This method rearranges data read from input ab initio file.
:param data: dictionary with the data to rearrange
:returns: Returns an object of type AbinsData
"""
k_points = AbinsModules.KpointsData(num_atoms=self._num_atoms,
num_k=self._num_k)
# 1D [k] (one entry corresponds to weight of one k-point)
k_points.set({
"weights": data["weights"],
# 2D [k][3] (one entry corresponds to one coordinate of particular k-point)
"k_vectors": data["k_vectors"],
# 2D array [k][freq] (one entry corresponds to one frequency for the k-point k)
"frequencies": data["frequencies"],
# 4D array [k][atom_n][freq][3] (one entry corresponds to
# one coordinate for atom atom_n, frequency freq and k-point k )
"atomic_displacements": data["atomic_displacements"],
"unit_cell": data["unit_cell"]
})
atoms = AbinsModules.AtomsDaTa(num_atoms=self._num_atoms)
atoms.set(data["atoms"])
result_data = AbinsModules.AbinsData()
result_data.set(k_points_data=k_points, atoms_data=atoms)
return result_data
def setUp(self):
self.tester = AbinsModules.KpointsData(num_k=3, num_atoms=2)
