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53 lines
2.2 KiB
Markdown
53 lines
2.2 KiB
Markdown
[](https://openfree.energy/)
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[](https://github.com/OpenFreeEnergy/openfe/actions/workflows/ci.yaml)
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[](https://codecov.io/gh/OpenFreeEnergy/openfe)
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[](https://docs.openfree.energy/en/stable/?badge=stable)
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[](https://doi.org/10.5281/zenodo.17258732)
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# `openfe` - A Python package for executing alchemical free energy calculations.
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The `openfe` package is the flagship project of [Open Free Energy](https://openfree.energy),
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a pre competitive consortium aiming to provide robust, permissively licensed open source tools for molecular simulation in the drug discovery field.
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Using `openfe` you can easily plan and execute alchemical free energy calculations.
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See our [website](https://openfree.energy/) for more information on the project,
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[try for yourself](https://try.openfree.energy) from the comfort of your browser,
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and we have [documentation on using the package](https://docs.openfree.energy/en/latest/index.html).
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## License
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This library is made available under the [MIT](https://opensource.org/licenses/MIT) open source license.
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## Install
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### Latest release
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The 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.
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Dependencies can be installed via conda through:
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### Development version
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The development version of `openfe` can be installed directly from the `main` branch of this repository.
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First install the package dependencies using `mamba`:
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```bash
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mamba env create -f environment.yml
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```
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The openfe library can then be installed via:
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```
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python -m pip install --no-deps .
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```
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## Authors
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The OpenFE development team.
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## Acknowledgements
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OpenFE is an [Open Molecular Software Foundation](https://omsf.io/) hosted project.
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