def __init__(
self,
nn_strategy: Union[str, NearNeighbors] = None,
atom_converter: Converter = None,
bond_converter: Converter = None,
**kwargs,
):
"""
Args:
nn_strategy (str or NearNeighbors): NearNeighbor strategy
atom_converter (Converter): atom converter
bond_converter (Converter): bond converter
**kwargs:
"""
if isinstance(nn_strategy, str):
strategy = local_env.get(nn_strategy)
parameters = signature(strategy).parameters
param_dict = {i: j.default for i, j in parameters.items()}
for i, j in kwargs.items():
if i in param_dict:
setattr(self, i, j)
param_dict.update({i: j})
self.nn_strategy = strategy(**param_dict)
elif isinstance(nn_strategy, NearNeighbors):
self.nn_strategy = nn_strategy
elif nn_strategy is None:
self.nn_strategy = None
else:
raise RuntimeError("Strategy not valid")
self.atom_converter = atom_converter or self._get_dummy_converter()
self.bond_converter = bond_converter or self._get_dummy_converter()
def __init__(self,
nn_strategy,
atom_converter=None,
bond_converter=None,
**kwargs):
if isinstance(nn_strategy, str):
strategy = local_env.get(nn_strategy)
parameters = signature(strategy).parameters
param_dict = {i: j.default for i, j in parameters.items()}
for i, j in kwargs.items():
if i in param_dict:
setattr(self, i, j)
param_dict.update({i: j})
self.nn_strategy = strategy(**param_dict)
elif isinstance(nn_strategy, NearNeighbors):
self.nn_strategy = nn_strategy
else:
raise RuntimeError("Strategy not valid")
self.atom_converter = atom_converter
self.bond_converter = bond_converter
if self.atom_converter is None:
self.atom_converter = self._get_dummy_converter()
if self.bond_converter is None:
self.bond_converter = self._get_dummy_converter()
def test_get(self):
voronoi = get("VoronoiNN")
self.assertTrue(voronoi.__name__ == "VoronoiNN")
def test_get(self):
voronoi = get('VoronoiNN')
self.assertTrue(voronoi.__name__ == 'VoronoiNN')