pyef.manage

Functions for managing files needed for pyEF

Module Contents

Functions

parse_job_batch_file(file_path)

Parse a CSV file and extract specific columns as lists and tuples.

parse_job_batch_file(file_path)

Parse a CSV file and extract specific columns as lists and tuples. The input file allows Python style comments on any line.

Parameters:

file_path (str) – The file path of the CSV file to be parsed.

Returns:

• analysis_types (list of str) – List of analysis types (‘ef’, ‘esp’, ‘estab’, or combinations like ‘ef+esp’).

• molden_paths (list of str) – List of paths to .molden files.

• xyz_paths (list of str) – List of paths to .xyz files.

• metal_indices (list of int or None) – List containing metal atom indices. None if metal indices are not provided.

• bond_indices (list of tuples or None) – List of bond tuples for each job. None if bond indices are not provided.

Notes

New format (required): - analysis_type, path_to_molden, path_to_xyz, [bond_tuples or metal_index] - Examples:

• ef, /path/to/optim.molden, /path/to/optim.xyz, (25, 26), (25, 27)

• esp, /path/to/optim.molden, /path/to/optim.xyz, 30

• estab, /path/to/optim.molden, /path/to/optim.xyz

• ef+esp, /path/to/optim.molden, /path/to/optim.xyz, 35