Open PythonFZ opened 4 months ago
Needs something like
def _update_paths(cp2k_input_dict) -> dict: try: cp2k_input_dict["force_eval"]["DFT"]["basis_set_file_name"] = ( pathlib.Path(cp2k_input_dict["force_eval"]["DFT"]["basis_set_file_name"]) .resolve() .as_posix() ) except KeyError: pass try: cp2k_input_dict["force_eval"]["DFT"]["potential_file_name"] = ( pathlib.Path(cp2k_input_dict["force_eval"]["DFT"]["potential_file_name"]) .resolve() .as_posix() ) except KeyError: pass try: cp2k_input_dict["force_eval"]["DFT"]["QS"]["dftb"]["parameter"]["param_file_path"] = ( pathlib.Path(cp2k_input_dict["force_eval"]["DFT"]["QS"]["dftb"]["parameter"]["param_file_path"]) .resolve() .as_posix() ) except KeyError: pass try: cp2k_input_dict["force_eval"]["DFT"]["QS"]["dftb"]["parameter"]["dispersion_parameter_file"] = ( pathlib.Path(cp2k_input_dict["force_eval"]["DFT"]["QS"]["dftb"]["parameter"]["dispersion_parameter_file"]) .resolve() .as_posix() ) except KeyError: pass
maybe there is a more generic way to resolve all file paths using Path.exist method
Path.exist
Needs something like
maybe there is a more generic way to resolve all file paths using
Path.exist
method