grogupy.batch.generate_convergence

grogupy.batch.generate_convergence(path: str, mode: str, values: list[int] | list[list[int]] | ndarray[Any, dtype[_ScalarType_co]], output: None | str = None)[source]

Generate a list of files for convergence calculations.

Parameters

pathstr: The input path to the .py or .fdf file
modestr: The convergence parameter, which can be “eset”, “esetp” or “eset”
valuesUnion[list[int], list[list[int]], NDArray]: The values that will be in the new input files
outputUnion[None, str], optional: The output path for the placement of the generated files, if None, then the input path will be used, by default None

Raises

Exception: Unknown convergence parameter!
Exception: Unknown file format!