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* Modify quickrun to allow resuming * [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci * store protocol dag using transformation key * use assert_click_success * Update the CLI quickrun help info * Add userguide documentation on how to use quickrun * this reference instead? * fix things a little bit * update the title * Update environment.yml * Update docs/guide/cli/quickrun.rst Co-authored-by: Alyssa Travitz <31974495+atravitz@users.noreply.github.com> * update for new name for now * Update docs/guide/cli/quickrun.rst Co-authored-by: Alyssa Travitz <31974495+atravitz@users.noreply.github.com> * update for new changes * Add to the execution guide instead * some fixes * Add `>` where it's a CLI command * formatting fixes --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com> Co-authored-by: Alyssa Travitz <alyssa.travitz@omsf.io> 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.