def test_hdf5(self):
chgcar = Chgcar.from_file(os.path.join(test_dir, "CHGCAR.NiO_SOC.gz"))
chgcar.to_hdf5("chgcar_test.hdf5")
import h5py
with h5py.File("chgcar_test.hdf5", "r") as f:
self.assertArrayAlmostEqual(np.array(f["vdata"]["total"]),
chgcar.data["total"])
self.assertArrayAlmostEqual(np.array(f["vdata"]["diff"]),
chgcar.data["diff"])
self.assertArrayAlmostEqual(np.array(f["lattice"]),
chgcar.structure.lattice.matrix)
self.assertArrayAlmostEqual(np.array(f["fcoords"]),
chgcar.structure.frac_coords)
for z in f["Z"]:
self.assertIn(z, [Element.Ni.Z, Element.O.Z])
for sp in f["species"]:
self.assertIn(sp, ["Ni", "O"])
chgcar2 = Chgcar.from_hdf5("chgcar_test.hdf5")
self.assertArrayAlmostEqual(chgcar2.data["total"],
chgcar.data["total"])
os.remove("chgcar_test.hdf5")
