I/O Read: Turbomole

I/O Read: Turbomole#

Reader for Turbomole coordinate (coord), energy, and gradient files.

tad_mctc.io.read.turbomole.read_coord(filepath, mode='r', encoding='utf-8', device=None, dtype=None, **kwargs)#

Reads the file from the specified path.

Parameters:

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

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

  • encoding (str, optional) – Encoding for file. Defaults to "utf-8".

  • 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.

Returns:

Returned tensor or tensors.

Return type:

Tensor | tuple[Tensor, Tensor]

Raises:

FileNotFoundError – The file specified in filepath cannot be found.

tad_mctc.io.read.turbomole.read_turbomole(filepath, mode='r', encoding='utf-8', device=None, dtype=None, **kwargs)#

Reads the file from the specified path.

Parameters:

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

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

  • encoding (str, optional) – Encoding for file. Defaults to "utf-8".

  • 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.

Returns:

Returned tensor or tensors.

Return type:

Tensor | tuple[Tensor, Tensor]

Raises:

FileNotFoundError – The file specified in filepath cannot be found.

tad_mctc.io.read.turbomole.read_turbomole_energy(filepath, mode='r', encoding='utf-8', device=None, dtype=None, **kwargs)#

Reads the file from the specified path.

Parameters:

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

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

  • encoding (str, optional) – Encoding for file. Defaults to "utf-8".

  • 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.

Returns:

Returned tensor or tensors.

Return type:

Tensor | tuple[Tensor, Tensor]

Raises:

FileNotFoundError – The file specified in filepath cannot be found.

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