def asdict(self):
"""Return a dictionary representation of the calculator state.
Does NOT contain information on the ``command``, ``txt`` or
``directory`` keywords.
Contains the following keys:
- ``ase_version``
- ``vasp_version``
- ``inputs``
- ``results``
- ``atoms`` (Only if the calculator has an ``Atoms`` object)
"""
# Get versions
asevers = ase.__version__
vaspvers = self.get_version()
self._store_param_state() # Update param state
# Store input parameters which have been set
inputs = {key: value for param_dct in self.param_state.values()
for key, value in param_dct.items()
if value is not None}
dct = {'ase_version': asevers,
'vasp_version': vaspvers,
# '__ase_objtype__': self.ase_objtype,
'inputs': inputs,
'results': self.results.copy()}
if self.atoms:
# Encode atoms as dict
from ase.db.row import atoms2dict
dct['atoms'] = atoms2dict(self.atoms)
return dct
def __init__(self, atoms):
self.bigdct = {1: atoms2dict(atoms)}