AutoMeKin Output Processing Scripts

Hi there,

These scripts are designed to help organize and process the outputs generated by AutoMeKin. Once your AutoMeKin decomposition has been successfully completed, follow these steps to utilize the provided scripts effectively:

Step 1: Organize Data Inside the FINAL_HL_(name) Folder

1. Run extract_cartesians_mod.py:
    This script extracts Cartesian coordinates of the molecules and organizes them into separate files. It simplifies visualization of your MIN, TS, and PROD molecules.
2. Run create_tables_mod.py:
    This script generates: 
        FILEinfo_zpecorr documents with corrected energies.
        A PRODinfo file.
        It also creates LaTeX-friendly tables summarizing the energies of your MIN, TS, and PROD molecules for convenient documentation.

These scripts ensure your data is well-organized and ready for further analysis or reporting.

Step 2: Consolidate Outputs with outputs-extractor_mod.py

Return to your main directory and
1. execute the outputs-extractor_mod.py script.
    This script:
        Creates an OUTPUT folder to centralize all relevant log files produced by AutoMeKin. The log/out files are renamed to match the corresponding entries in the MINinfo, TSinfo, and PRODinfo documents.

Key Features:

Overall these scripts aim at simplifying visualization and data organization by separating Cartesian coordinates into independent files. Provides user-friendly outputs, including ready-to-use LaTeX tables and well-organized log files.

Additional Notes:

Ensure the FINAL_HL_(name) folder and tsdirHL directory exist before running the scripts. In case, the user is a bit lost, the scripts will automatically detect these directories and confirm their presence.

Good luck, and happy analyzing! :)

Marta