openwfn 0.5.0

openWFN: lightweight wavefunction geometry analysis toolkit

openWFN

  ___   ____   _____  _   _ __        __ _____  _   _
 / _ \ |  _ \ | ____|| \ | |\ \      / /|  ___|| \ | |
| | | || |_) ||  _|  |  \| | \ \ /\ / / | |_   |  \| |
| |_| ||  __/ | |___ | |\  |  \ V  V /  |  _|  | |\  |
 \___/ |_|    |_____||_| \_|   \_/\_/   |_|    |_| \_|

openWFN is a lightweight command-line toolkit for molecular geometry analysis from Gaussian checkpoint data. It is designed for fast, script-friendly workflows around .fchk files.

Installation

pip install openwfn

Start

Run openWFN on a formatted checkpoint file:

openwfn molecule.fchk summary
openwfn molecule.fchk dist 1 2
openwfn molecule.fchk graph
openwfn molecule.fchk xyz molecule.xyz
openwfn molecule.fchk view

If no subcommand is provided:

• in a TTY terminal, openwfn starts interactive mode
• in non-interactive contexts, openwfn runs summary

Stable commands:

• summary
• info
• dist i j
• angle i j k
• dihedral i j k l
• bonds
• graph
• xyz output.xyz
• view

view exports a fully local HTML molecule viewer powered by bundled 3Dmol.js. It supports atom labels, style toggles, and built-in downloads for XYZ, PDB, SDF, PNG, JPEG, and SVG.

Example Sessions

openwfn examples/water/water.fchk summary
openwfn examples/water/water.fchk dist 2 1
openwfn examples/water/water.fchk angle 2 1 3
openwfn examples/methane/methane.fchk graph
openwfn examples/water/water.fchk view
openwfn examples/water/water.fchk

To save a standalone viewer file:

openwfn examples/water/water.fchk view --save viewer.html --no-open

Release

Build and validate:

python -m build --no-isolation
python -m twine check dist/*

Upload to PyPI:

python -m twine upload dist/*

License

MIT License. See LICENSE.