Type annotations: PyTorch
PyTorch-related type annotations for this project.
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class tad_dftd3.typing.pytorch.DD[source]
Collection of torch.device and torch.dtype.
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device: device | None
Device on which a tensor lives.
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dtype: dtype
Floating point precision of a tensor.
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class tad_dftd3.typing.pytorch.Molecule[source]
Representation of fundamental molecular structure (atom types and postions).
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numbers: Tensor
Tensor of atomic numbers
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positions: Tensor
Tensor of 3D coordinates of shape (n, 3)
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tad_dftd3.typing.pytorch.get_default_device()[source]
Default device for tensors.
- Returns:
PyTorch device type.
- Return type:
torch.device
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tad_dftd3.typing.pytorch.get_default_dtype()[source]
Default data type for floating point tensors.
- Returns:
PyTorch dtype type.
- Return type:
torch.dtype
