def post_process(self, mat):
"""
Any extra post-processing on a material doc
"""
# Add structure metadata back into document and convert back to conventional standard
if "structure" in mat:
structure = Structure.from_dict(mat["structure"])
sga = SpacegroupAnalyzer(structure, symprec=SYMPREC)
mat["structure"] = structure.as_dict()
mat.update(structure_metadata(structure))
# Deprecate materials with bad structures or energies
if "structure" in mat["invalid_props"]:
mat.update({"deprecated": True})
elif "thermo.energy_per_atom" in mat["invalid_props"]:
mat.update({"deprecated": True})
else:
mat.update({"deprecated": False})
# Reorder voigt output from VASP to standard voigt notation
if has(mat, "piezo.ionic"):
mat["piezo"]["ionic"] = PiezoTensor.from_vasp_voigt(
mat["piezo"]["ionic"]).voigt.tolist()
if has(mat, "piezo.static"):
mat["piezo"]["static"] = PiezoTensor.from_vasp_voigt(
mat["piezo"]["static"]).voigt.tolist()
def test_from_vasp_voigt(self):
bad_voigt = np.zeros((3, 7))
pt = PiezoTensor.from_vasp_voigt(self.vasp_matrix)
self.assertArrayEqual(pt, self.full_tensor_array)
self.assertRaises(ValueError, PiezoTensor.from_voigt, bad_voigt)
self.assertArrayEqual(self.voigt_matrix, pt.voigt)
