Minimization Changes and Documentation Updates

This release mainly focuses on minimization changes (improvements) and detailed documentation. We are now using upstream OpenMM's local minimizer for replica minimization in MultiStateSampler.

• Replacing Fire Minimization with LocalEnergyMinimizer when using the MultiStateSampler. PR #672
• Improved documentation on General Hybrid Monte Carlo dynamic moves. PR #812
• Better support for recent numpy 2.x releases. PR #813

PyPI Release

This release is also available on PyPI. You can install it from PyPI with:

pip install openmmtools

If you run into any issues, please create a bug report.

Changelog for robots

What's Changed

• Normalizing indexing production. Numpy version 2 compatibility. by @ijpulidos in https://github.com/choderalab/openmmtools/pull/813
• Document GHMCMove performance considerations by @yihengwuKP in https://github.com/choderalab/openmmtools/pull/812
• Replacing Fire minimization with LocalEnergyMinimizer by @ijpulidos in https://github.com/choderalab/openmmtools/pull/672
• add action for pushing to pypi by @mikemhenry in https://github.com/choderalab/openmmtools/pull/819
• Updated release notes for 0.27.0 release by @ijpulidos in https://github.com/choderalab/openmmtools/pull/816

New Contributors

• @yihengwuKP made their first contribution in https://github.com/choderalab/openmmtools/pull/812

Full Changelog: https://github.com/choderalab/openmmtools/compare/0.26.0...0.27.0