openwfn 0.7.1

Wavefunction analysis for reproducible molecular insight

A local Python, command-line, reporting, and offline 3D workbench for Gaussian formatted-checkpoint data.

Get started · CLI reference · Validation · Citation

openWFN connects molecular geometry, topology, orbitals, electron density, population analysis, electrostatic potential, reproducible reports, and portable offline visualization through one typed calculation model. It is designed for researchers who need results that can be inspected, exported, and checked—not only displayed.

Why openWFN

• Inspect molecular state, FCHK metadata, geometry, bonds, and fragments.
• Analyze frontier orbitals, density, Mulliken and Löwdin populations, and ESP.
• Automate with structured JSON/CSV output, a Python API, and batch manifests.
• Communicate through self-contained reports, figures, cube files, and an offline workbench.
• Evaluate trust with explicit Stable, Validated, Experimental, and Unsupported labels.
• Keep data local: core analysis does not require an openWFN account or upload service.

Install

openWFN supports Python 3.10–3.13.

python -m pip install openwfn
openwfn --version

First analysis

openwfn molecule.fchk summary
openwfn molecule.fchk doctor
openwfn molecule.fchk geometry distance 1 2
openwfn molecule.fchk geometry angle 2 1 3
openwfn molecule.fchk orbitals frontier
openwfn molecule.fchk population mulliken

Generate a portable local workbench:

openwfn molecule.fchk workbench molecule-workbench.html --open

Or request machine-readable output:

openwfn --format json --output summary.json molecule.fchk summary

Capability map

“Validated” is deliberately scoped: current provenance-backed cases are water, methane, and ammonia. Read the validation evidence and limitations before research use.

Input and output

.fchk is the primary input. Gaussian .chk files use a proprietary binary format; openWFN calls Gaussian's separately installed formchk utility and does not decode that binary format itself.

openwfn calculation.chk formchk calculation.fchk
openwfn calculation.fchk convert --to sdf --output molecule.sdf
openwfn calculation.fchk density cube density.cube
openwfn calculation.fchk report build report.html

Structure exports include XYZ, PDB, MOL, and SDF. Scientific records can be rendered as tables, plain text, JSON, or CSV.

Documentation paths

• Learn the concepts
• Follow a CLI workflow
• Look up every public command
• Study equations and assumptions
• Use the Python API
• Troubleshoot an analysis

Security and privacy

Computations are local, but input and generated artifacts can contain unpublished research. Never post private checkpoint files, credentials, personal filesystem paths, or license details in public issues. Read the security and data-privacy guide.

Development

python -m pip install -e ".[test,docs]"
python -m pytest
python -m ruff check .
python scripts/run_validation.py
python scripts/check_docs.py --root .
python -m mkdocs build --strict

Contributions should include tests, documented units and assumptions, and validation evidence appropriate to the claim. See Contributing.

Citation and license

Cite the exact version used and the project repository; see the citation guide. openWFN is released under the MIT License.

Author: Muhammed Shah Shaji, University of Louisville