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)