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add the release notes for real this time
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mikemhenry committed Nov 18, 2024
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Release History
***************

0.24.0 - pyMBAR Behavior Changes + HIP Platform Added
=====================================================

Bug Fixes
---------

- Update docstring default for ``alchemical_pme_treatment`` (`Pull Request #644`_).


Behavior Changes
----------------
- Use ``robust`` solver for ``pyMBAR`` by default.
``pyMBAR`` 3 & 4 used two different solvers by default.
We now use the ``robust`` solver by default regardless of the ``pyMBAR`` version.
We still respect whichever solver is specified in ``analysis_kwargs`` (i.e ``analysis_kwargs["solver_protocol"] = "robust"`` when creating the analyzer, but now set the solver to ``"robust"`` if no solver is specified.
This should improve convergence performance (`Pull Request #735`_).

Enhancements
------------

- Added OpenMM's "HIP" platform as a selectable platform.
With the release of OpenMM 8.2, the "HIP" platform is now available to use on compatible AMD GPUs. This update will allow ``openmmtools`` to automatically select the HIP platform if it is available (`Pull Request #753`_).
- Added ``effective_length`` to ``MultiStateSamplerAnalyzer`` (`Pull Request #589`_).
- Create ``alchemy`` subpackage (`Pull Request #721`_).



Testing
-------

- Testing framework overhauled to use pytest and flaky tests now automatically re-run if they fail (`Pull Request #714`_, `Pull Request #746`_, `Pull Request #749`_, `Pull Request #751`_)
- Use OMSF's `gha-runner`_ to test on GPUs.

.. _gha-runner: https://github.com/omsf-eco-infra/gha-runner
.. _Pull Request #589: https://github.com/choderalab/openmmtools/pull/589
.. _Pull Request #714: https://github.com/choderalab/openmmtools/pull/714
.. _Pull Request #721: https://github.com/choderalab/openmmtools/pull/721
.. _Pull Request #644: https://github.com/choderalab/openmmtools/pull/644
.. _Pull Request #744: https://github.com/choderalab/openmmtools/pull/744
.. _Pull Request #746: https://github.com/choderalab/openmmtools/pull/746
.. _Pull Request #749: https://github.com/choderalab/openmmtools/pull/749
.. _Pull Request #735: https://github.com/choderalab/openmmtools/pull/735
.. _Pull Request #751: https://github.com/choderalab/openmmtools/pull/751
.. _Pull Request #753: https://github.com/choderalab/openmmtools/pull/753


0.23.1 - Bugfix release
=======================
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