pyqmmm.qm.orca_clean_irc

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.

Module Contents

Functions

is_irc_directory(→ bool)	Return True if any *.out file under path contains MARKER.
find_leftovers(→ List[pathlib.Path])	Return list of files lacking extensions in ALLOWED_EXTS.
main(→ None)	Script entry point.

Attributes

ALLOWED_EXTS
MARKER

pyqmmm.qm.orca_clean_irc.ALLOWED_EXTS: Set[str]

pyqmmm.qm.orca_clean_irc.MARKER = 'Storing full IRC trajectory in'

pyqmmm.qm.orca_clean_irc.is_irc_directory(path: pathlib.Path) → bool

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

Parameters:

path – Directory expected to hold ORCA output files.

Notes

Reads files line‑by‑line and stops at the first match.

pyqmmm.qm.orca_clean_irc.find_leftovers(path: pathlib.Path) → List[pathlib.Path]

Return list of files lacking extensions in ALLOWED_EXTS.

pyqmmm.qm.orca_clean_irc.main() → None

Script entry point.