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A Python package for executing alchemical free energy calculations.\n\nThe `openfe` package is the flagship project of [Open Free Energy](https://openfree.energy),\na pre competitive consortium aiming to provide robust, permissively licensed open source tools for molecular simulation in the drug discovery field.\n\nUsing `openfe` you can easily plan and execute alchemical free energy calculations.\n\nSee our [website](https://openfree.energy/) for more information on the project,\n[try for yourself](https://try.openfree.energy) from the comfort of your browser,\nand we have [documentation on using the package](https://docs.openfree.energy/en/latest/index.html).\n\n## License\n\nThis library is made available under the [MIT](https://opensource.org/licenses/MIT) open source license.\n\n## Install\n\n### Latest release\n\nThe latest release of `openfe` can be installed via `mamba`, `docker`, or a `single file installer`. See [our installation instructions](https://docs.openfree.energy/en/stable/installation.html) for more details.\nDependencies can be installed via conda through:\n\n### Development version\n\nThe development version of `openfe` can be installed directly from the `main` branch of this repository.\n\nFirst install the package dependencies using `mamba`:\n\n```bash\nmamba env create -f environment.yml\n```\n\nThe openfe library can then be installed via:\n\n```\npython -m pip install --no-deps .\n```\n\n## Authors\n\nThe OpenFE development team.\n\n## Acknowledgements\n\nOpenFE is an [Open Molecular Software Foundation](https://omsf.io/) hosted project.\n","project_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fopenfreeenergy%2Fopenfe","html_url":"https://awesome.ecosyste.ms/projects/github.com%2Fopenfreeenergy%2Fopenfe","lists_url":"https://awesome.ecosyste.ms/api/v1/projects/github.com%2Fopenfreeenergy%2Fopenfe/lists"}