harmonwig

Python package for Wigner sampling of harmonic vibrational wavefunction of molecules.

** ⚠️ WARNING: This package is work in progress. Once it becomes usable, it will be available as a Python package on PyPI ⚠️ **

Installation

Harmonwig is a simple Python CLI application, but it does rely on some other Python libraries that needs to be installed together. Currently, the package is not yet available on PyPI, but it can still be installed directly from GitHub. We recommend using pipx, which automatically creates an isolated Python environment and makes harmonwig available globally.

$ pip install pipx
$ pipx install "harmonwig @ git+https://github.com/ispg-group/harmonwig.git"

To upgrade harmonwig to the latest version run:

pipx upgrade harmonwig

Usage

Harmonwig currently supports reading normal modes and frequency data from ORCA output files. To generate 500 hundred sampled geometries from output file orca_freq.out run:

harmonwig -n 500 orca_freq.out

Print help to see all options:

$ harmonwig -h
usage: harmonwig [-h] [-n NSAMPLES] [--seed SEED] [--freqthr LOW_FREQ_THR] [-o OUTPUT_FNAME] INPUT_FILE

Program for harmonic Wigner sampling

positional arguments:
  INPUT_FILE            Output file from ab initio program.

options:
  -h, --help            show this help message and exit
  -n NSAMPLES, --nsamples NSAMPLES
                        Number of Wigner samples
  --seed SEED           Random seed
  --freqthr LOW_FREQ_THR
                        Low-frequency threshold
  -o OUTPUT_FNAME, --output-file OUTPUT_FNAME
                        Output file name