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
dct.pop('pbc', None) # compatibility; we once had pbc
obj = Cell(**dct)
elif objtype == 'bandstructure':
from ase.spectrum.band_structure import BandStructure
obj = BandStructure(**dct)
elif objtype == 'bandpath':
from ase.dft.kpoints import BandPath
obj = BandPath(path=dct.pop('labelseq'), **dct)
elif objtype == 'atoms':
from ase import Atoms
obj = Atoms.fromdict(dct)
elif objtype == 'densityofstates':
from ase.dft.dos import DOS
obj = DOS(**dct)
elif objtype == 'griddoscollection':
from ase.spectrum.doscollection import GridDOSCollection
obj = GridDOSCollection.fromdict(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
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)
elif objtype == 'atoms':
from ase import Atoms
obj = Atoms.fromdict(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
def from_dict(dct):
atoms = Atoms.fromdict(dct)
return FLARE_Atoms.from_ase_atoms(atoms)