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tinker.types.TensorData

class tinker.types.TensorData()

Fields:

  • dtype (TensorDtype)

  • shape (Optional[List[int]]) – Optional.

    The shape of the tensor (see PyTorch tensor.shape). The shape of a one-dimensional list of length N is (N,). Can usually be inferred if not provided, and is generally inferred as a 1D tensor.

  • sparse_crow_indices (Optional[List[int]]) – Optional CSR compressed row pointers. When set, this tensor is sparse CSR:

    • data contains only the non-zero values (flattened)
    • sparse_crow_indices contains the row pointers (length = nrows + 1)
    • sparse_col_indices contains the column indices (length = nnz)
    • shape is required and specifies the dense shape
  • sparse_col_indices (Optional[List[int]]) – Optional CSR column indices. Must be set together with sparse_crow_indices.

property data

Flattened tensor data as array of numbers.

Returns: Union[List[int], List[float]]

from_torch_sparse(tensor)

Create a sparse CSR TensorData from a dense 2-D torch tensor.

Automatically detects sparsity and encodes as CSR when it saves space. Falls back to dense if the tensor is 1-D or mostly non-zero.

Parameters:

Returns: TensorData

to_numpy()

Convert TensorData to numpy array.

Returns: npt.NDArray[Any]

to_torch()

Convert TensorData to torch tensor.

Returns: torch.Tensor

Referenced by