def __init__(self, atoms, **results):
"""Save energy, forces, stress, ... for the current configuration."""
Calculator.__init__(self)
self.results = {}
for property, value in results.items():
assert property in all_properties
if value is None:
continue
# changed by Sizhe
if property in [
'energy', 'totforce', 'pressure', 'fermi', 'magmom',
'free_energy'
]:
self.results[property] = value
else:
self.results[property] = np.array(value, float)
self.atoms = atoms.copy()
def __init__(self, nixie, keypads):
Calculator.__init__(self)
self.nixie = nixie
self.keypads = keypads
self.mode = MODE_OFF
self.clockLastTime = None
def __init__(self, nixie, keypads):
Calculator.__init__(self)
self.nixie = nixie
self.keypads = keypads
self.mode = MODE_OFF
self.clockLastTime = None