Metadata-Version: 2.1
Name: gufe
Version: 0.4
Home-page: https://github.com/OpenFreeEnergy/gufe
Author: The OpenFE developers
Author-email: openfe@omsf.io
License: MIT
Classifier: Development Status :: 1 - Planning
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX
Classifier: Operating System :: Microsoft :: Windows
Classifier: Programming Language :: Python :: 3
Classifier: Topic :: Scientific/Engineering :: Bio-Informatics
Classifier: Topic :: Scientific/Engineering :: Chemistry
Requires-Python: >=3.8
Provides-Extra: test
License-File: LICENSE

[![Logo](https://img.shields.io/badge/OSMF-OpenFreeEnergy-%23002f4a)](https://openfree.energy/)
[![build](https://github.com/OpenFreeEnergy/gufe/actions/workflows/ci.yaml/badge.svg)](https://github.com/OpenFreeEnergy/gufe/actions/workflows/ci.yaml)
[![coverage](https://codecov.io/gh/OpenFreeEnergy/gufe/branch/main/graph/badge.svg)](https://codecov.io/gh/OpenFreeEnergy/gufe)

# gufe - Grand Unified Free Energy

GUFE is a toolkit for developers of software related to alchemical free energy calculations,
containing data models and abstract base classes.

Looking to run a free energy calculation? You're probably looking for [openfe](https://github.com/OpenFreeEnergy/openfe)

## License

This library is made available under the [MIT](LICENSE) open source license.

## Important note

This is pre-alpha work, it should not be considered ready for production and API changes are expected at any time without prior warning.

## Installation

To install, run

```conda install -c conda-forge gufe```

## Authors

The Open Free Energy development team.

## Acknowledgements

[Open Free Energy](http://openfree.energy) is an [Open Molecular Software Foundation](https://omsf.io/) hosted project.
