pyqmmm.qm.orca_clean_irc

orca_irc_cleanup.py

Utility to purge non‑essential files left over from an ORCA **I**ntrinsic **R**eaction **C**oordinate (IRC) job.

Safety features

  1. IRC verification – The script aborts unless at least one *.out file in the working directory contains the phrase "Storing full IRC trajectory in" (case‑sensitive), which ORCA prints only for IRC runs.

  2. Interactive confirmation – A simple “Continue? (y/N):” prompt; default is No.

  3. Scope limited to CWD – Only files directly in the current working directory are affected.

Examples

$ cd /path/to/irc_job # <- run inside the job dir $ python orca_irc_cleanup.py Identified 8 left over files from the IRC calculation. Continue? (y/N): y Deleted 8 files.

Functions

find_leftovers(path)

Return list of files lacking extensions in ALLOWED_EXTS.

is_irc_directory(path)

Return True if any *.out file under path contains MARKER.

main()

Script entry point.