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[![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.

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