I/O Read: General

I/O Read: General#

General reader for file from a path.

tad_mctc.io.read.reader.read(filepath, ftype=None, mode='r', device=None, dtype=None, dtype_int=torch.int64, **kwargs)[source]#

Helper to read the structure from the given file path.

Parameters:

  • file (PathLike) – Path of file containing the structure.

  • ftype (str | None, optional) – File type. Defaults to None, i.e., infered from the extension.

  • mode (str, optional) – Mode in which the file is opened. Defaults to “r”.

  • device (torch.device | None, optional) – Device to store the tensor on. Defaults to None.

  • dtype (torch.dtype | None, optional) – Floating point data type of the tensor. Defaults to None.

  • dtype_int (torch.dtype, optional) – Integer data type of the tensor. Defaults to torch.long.

Returns:

(Possibly batched) tensors of atomic numbers and positions. Positions is a tensor of shape (batch_size, nat, 3) in atomic units.

Return type:

(Tensor, Tensor)

Raises:

FileNotFoundError – Given file does not exist.

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