def molecule(name, data=None, **kwargs):
"""Create formula base on data. If data is None assume G2 set.
kwargs currently not used. """
if data is None:
from ase.data.g2 import data
if name not in data.keys():
raise NotImplementedError('%s not in data.' % (name))
args = data[name].copy()
# accept only the following Atoms constructor arguments
# XXX: should we accept all Atoms arguments?
for k in args.keys():
if k not in [
'symbols',
'positions',
'numbers',
'tags',
'masses',
'magmoms',
'charges',
'info',
]:
args.pop(k)
# kwargs overwrites data
args.update(kwargs)
return Atoms(**args)
def molecule(name, data=None, **kwargs):
"""Create formula base on data. If data is None assume G2 set.
kwargs currently not used. """
if data is None:
from ase.data.g2 import data
if name not in data.keys():
raise NotImplementedError("%s not in data." % (name))
args = data[name].copy()
# accept only the following Atoms constructor arguments
# XXX: should we accept all Atoms arguments?
for k in args.keys():
if k not in ["symbols", "positions", "numbers", "tags", "masses", "magmoms", "charges", "info"]:
args.pop(k)
# kwargs overwrites data
args.update(kwargs)
return Atoms(**args)
def molecule(name, data=None, **kwargs):
"""Create formula base on data. If data is None assume G2 set.
kwargs currently not used. """
if data is None:
from ase.data.g2 import data
if name not in data.keys():
raise NotImplementedError('%s not in data.' % (name))
args = {}
dct = data[name]
for k in ['symbols', 'positions', 'numbers', 'tags', 'masses',
'magmoms', 'charges', 'info']:
if k in dct:
args[k] = dct[k]
args.update(kwargs) # kwargs overwrites data
return Atoms(**args)