aim2dat.io.cp2k.restart¶

Functions to read the restart file of CP2K.

Module Contents¶

Functions¶

aim2dat.io.cp2k.restart.read_optimized_structure(folder_path: str) → dict | list[dict][source]¶

Read optimized structures from ‘restart’-files.

Parameters:¶

folder_path (str) – Path to the folder containing the CP2K ouput-files.

Returns:¶

dict or list – Dictionary containing the structural information. In case of a farming job a list of dictionaries is returned. In case several calculations have been run in the same folder a nested dictionary is returned.

aim2dat.io.cp2k.restart.read_restart_structure(folder_path: str) → dict | list[dict][source]¶

Read structures from ‘restart’-files.

Parameters:¶

folder_path (str) – Path to the folder containing the CP2K ouput-files.

Returns:¶

dict or list – Dictionary or list of dictionaries containing the structural information. In case of a farming job or several calculations have been run in the same folder, a list of dictionaries is returned.