def ase_decoder_hook(dct):
"""JSON decoder hook for ase.Atoms de-serialization."""
if "__datetime__" in dct:
return datetime.datetime.strptime(dct["__datetime__"],
"%Y-%m-%dT%H:%M:%S.%f")
if "__complex__" in dct:
return complex(*dct["__complex__"])
if "__ndarray__" in dct:
return create_ndarray(*dct["__ndarray__"])
# No longer used (only here for backwards compatibility):
if "__complex_ndarray__" in dct:
r, i = (np.array(x) for x in dct["__complex_ndarray__"])
return r + i * 1j
if "__ase_objtype__" in dct:
objtype = dct.pop("__ase_objtype__")
dct = numpyfy(dct)
if objtype == "cell":
from ase.cell import Cell
pbc = dct.pop("pbc", None)
obj = Cell(**dct)
if pbc is not None:
obj._pbc = pbc
else:
raise RuntimeError("Do not know how to decode object type {} "
"into an actual object".format(objtype))
assert obj.ase_objtype == objtype
return obj
return dct
def create_ase_object(objtype, dct):
# We just try each object type one after another and instantiate
# them manually, depending on which kind it is.
# We can formalize this later if it ever becomes necessary.
if objtype == 'cell':
from ase.cell import Cell
pbc = dct.pop('pbc')
obj = Cell(**dct)
if pbc is not None:
obj._pbc = pbc
elif objtype == 'bandstructure':
from ase.dft.band_structure import BandStructure
obj = BandStructure(**dct)
elif objtype == 'bandpath':
from ase.dft.kpoints import BandPath
obj = BandPath(path=dct.pop('labelseq'), **dct)
else:
raise ValueError('Do not know how to decode object type {} '
'into an actual object'.format(objtype))
assert obj.ase_objtype == objtype
return obj
