Type annotations: PyTorch

PyTorch-related type annotations for this project.

class tad_dftd3.typing.pytorch.DD

Collection of torch.device and torch.dtype.

device

Device on which a tensor lives.

dtype

Floating point precision of a tensor.

class tad_dftd3.typing.pytorch.Molecule

Representation of fundamental molecular structure (atom types and postions).

numbers

Tensor of atomic numbers

positions

Tensor of 3D coordinates of shape (n, 3)

tad_dftd3.typing.pytorch.get_default_device()

Default device for tensors.

Returns:

PyTorch device type.

Return type:

torch.device

tad_dftd3.typing.pytorch.get_default_dtype()

Default data type for floating point tensors.

Returns:

PyTorch dtype type.

Return type:

torch.dtype