castep_outputs.tools.get_generated_files

castep_outputs.tools.get_generated_files#

castep_outputs.tools.get_generated_files(seedname='seedname', *, param_file=None, cell_file=None, param_data=None, cell_data=None)[source]#

Predict files which would be produced by running inputs.

Tries to load data with the following priorities:

  • (cell|param)_data

  • (cell|param)_file

  • seedname.(cell|param)

Parameters:

  • seedname (Path | str) – Seedname of files to parse.

  • param_file (Path | None) – Param file to parse.

  • cell_file (Path | None) – Cell file to parse.

  • param_data (dict[str, str | float | tuple[float, str] | dict[str, Any] | dict[str | tuple[str, int], str | dict[str, float]] | dict[str, Sequence[str | float | dict[str, str | float]] | str | float | dict[str, str | float] | dict[str, Sequence[str | float | dict[str, str | float]] | str | float | dict[str, str | float]]] | XCDef] | None) – Pre-parsed param file.

  • cell_data (dict[str, str | float | tuple[float, str] | dict[str, Any] | dict[str | tuple[str, int], str | dict[str, float]] | dict[str, Sequence[str | float | dict[str, str | float]] | str | float | dict[str, str | float] | dict[str, Sequence[str | float | dict[str, str | float]] | str | float | dict[str, str | float]]] | XCDef] | None) – Pre-parsed cell file.

Returns:

Files which would be produced.

Return type:

list[str]

Notes

May struggle to get exact information from complex xc_definitions.

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