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* do we test this at all? * start of logging improvements * first pass at logging, worried about performance * setup a base class + add type hints * add placeholder url ref * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * update to new logging control * Fix imports * remove bit left over from being able to delete these log controlers * looks like ... is used more than pass * formatting fix * Grab new format rule from main * run ruff check --fix on conflicting files * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * Added tests * see if this fixes the doc build * add back debugging code * update openmm doc url * add note about jax warning * bump * Remove debugging code to see if that fixes doc build * ruff format * Add url * switch to using module instead of class w/ static methods * Update docs/guide/troubleshooting.rst Co-authored-by: Alyssa Travitz <31974495+atravitz@users.noreply.github.com> * ruff fixes * Ruff fix * Added news entry * Refactor to move things to private namespace --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Alyssa Travitz <31974495+atravitz@users.noreply.github.com>
openfe - A Python package for executing alchemical free energy calculations.
The openfe package is the flagship project of Open Free Energy,
a pre competitive consortium aiming to provide robust, permissively licensed open source tools for molecular simulation in the drug discovery field.
Using openfe you can easily plan and execute alchemical free energy calculations.
See our website for more information on the project, try for yourself from the comfort of your browser, and we have documentation on using the package.
License
This library is made available under the MIT open source license.
Install
Latest release
The latest release of openfe can be installed via mamba, docker, or a single file installer. See our installation instructions for more details.
Dependencies can be installed via conda through:
Development version
The development version of openfe can be installed directly from the main branch of this repository.
First install the package dependencies using mamba:
mamba env create -f environment.yml
The openfe library can then be installed via:
python -m pip install --no-deps .
Authors
The OpenFE development team.
Acknowledgements
OpenFE is an Open Molecular Software Foundation hosted project.