deepmd.tf.infer.deep_dipole

Module Contents

Classes

DeepDipole

Deep dipole model.

class deepmd.tf.infer.deep_dipole.DeepDipole(model_file: str, *args: List[Any], auto_batch_size: bool | int | deepmd.utils.batch_size.AutoBatchSize = True, neighbor_list: ase.neighborlist.NewPrimitiveNeighborList | None = None, **kwargs: Dict[str, Any])

Bases: deepmd.infer.deep_tensor.DeepTensor

Deep dipole model.

Parameters:

model_filePath

The name of the frozen model file.

*argslist

Positional arguments.

auto_batch_sizebool or int or AutoBatchSize, default: True

If True, automatic batch size will be used. If int, it will be used as the initial batch size.

neighbor_listase.neighborlist.NewPrimitiveNeighborList, optional

The ASE neighbor list class to produce the neighbor list. If None, the neighbor list will be built natively in the model.

**kwargsdict

Keyword arguments.

property output_tensor_name: str

The name of the tensor.