0.24.0 - pyMBAR Behavior Changes + HIP Platform Added

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.
  Now, the robust solver is used as the default regardless of the pyMBAR version.
  The solver specified in analysis_kwargs (e.g., analysis_kwargs["solver_protocol"] = "robust") is still respected, but if no solver is specified, it defaults to robust.
  This change aims to improve convergence performance (Pull Request #735).

Enhancements

• HIP Platform for OpenMM:
  Added OpenMM's "HIP" platform as a selectable option.
  With OpenMM 8.2, the "HIP" platform is now available for compatible AMD GPUs.
  This enables openmmtools to automatically select the HIP platform if available (Pull Request #753).

• effective_length in MultiStateSamplerAnalyzer:
  Added the effective_length feature (Pull Request #589).

• New alchemy Subpackage:
  Created a subpackage for alchemical computations (Pull Request #721).

Testing

• Framework Overhaul:
  Migrated testing framework to pytest.
  Flaky tests are now automatically re-run (Pull Request #714, Pull Request #746, Pull Request #749, Pull Request #751).

• GPU Testing:
  Testing on GPUs now uses OMSF's gha-runner.