pyMultiwfn

A Python wrapper for automating Multiwfn batch calculations. This project is currently in progress and is regularly maintained. Information in the README might be inaccurate.

All functions from the newest update are implemented with descriptive comments(multiwfn 3.8, 07/01/2026).

Installation

You can now install directly from PyPI (via pip or your manager of choice, e.g., uv):

pip install pymultiwfn

Running calculations

The most simple entry-point to analysis is through the MultiwfnAnalysis class. Different Multiwfn menu entries can then by added as analyses and a MultiwfnJob will be created when the analysis is run(). There is also a possibility to create MultiwfnJob objects directly, which could be useful when executing custom menu sequences for tailored applications.

The Multiwfn object currently holds a path to the Multiwfn executable. If it is not specified, the bundled version is used.

from pymultiwfn import MultiwfnAnalysis, Menu

analysis = MultiwfnAnalysis("benzene.wfn", analyses=[
    Menu.HIRSHFELD_CHARGE,
    Menu.MAYER_BOND_ORDER,
])

analysis.run()
print(analysis.results[0].to_dict())

The MultiwfnResult dataclasses hold different types of parsed results, which can easily be serialised into JSON.

Contact

If you have any question or inquiries, please create a new issue.

Referencing

If you are using this package, please reference the original Multiwfn package:

1. Tian Lu, J. Chem. Phys., 161, 082503 (2024) DOI: 10.1063/5.0216272.