diff --git a/.github/workflows/CI.yml b/.github/workflows/CI.yml index 74d4d339..61dff62d 100644 --- a/.github/workflows/CI.yml +++ b/.github/workflows/CI.yml @@ -30,7 +30,7 @@ jobs: matrix: python-version: ["3.10", "3.11", "3.12"] openmm: ["8.1.2", "8.2.0"] - os: [macOS-latest, ubuntu-latest, macOS-12] + os: [macOS-latest, ubuntu-latest, macOS-13] pymbar-version: ["4"] include: # Test newest python, openmm, and pymbar we support on windows diff --git a/devtools/conda-envs/test_env.yaml b/devtools/conda-envs/test_env.yaml index ae4a5fdc..348d0cab 100644 --- a/devtools/conda-envs/test_env.yaml +++ b/devtools/conda-envs/test_env.yaml @@ -24,6 +24,7 @@ dependencies: - pytest - pytest-cov - pytest-xdist + - pytest-rerunfailures # docs - numpydoc - sphinx-rtd-theme diff --git a/docs/releasehistory.rst b/docs/releasehistory.rst index 1f47286e..49346cfa 100644 --- a/docs/releasehistory.rst +++ b/docs/releasehistory.rst @@ -1,6 +1,51 @@ 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 =======================