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@ijpulidos ijpulidos released this 11 Apr 18:42
· 39 commits to main since this release
0.22.0
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Learn about vigilant mode.

Highlights:

  • Support for new pymbar 4 branch.
  • Gentle equilibration utility function.
  • Support for newer netcdf versions (1.6 branch)

Detailed information as follows:

Enhancements

  • Openmmtools now supports both Pymbar 3 and 4 versions. (PR #659)
  • Gentle equilibration protocol utility function available in openmmtools.utils.gentle_equilibration (PR #669).
  • Timing information for multiple state sampler is now reported by default (PRs #679 and #671).

Bugfixes

  • Users were not able to distinguish the exceptions caught during dynamics. Warnings are now raised when an exception is being caught (Issue #643 PR #658).
  • Deserializing MCMC moves objects from versions <=0.21.4 resulted in error finding the key. Fixed by catching the exception and raising a warning when key is not found (Issue #618 PR #675).
  • Different improvements in documentation strings and readthedocs documentation generation (Issues #620 #641 #548. PR #676)
  • Support for newer NetCDF versions (1.6 branch) by not using zlib compression for varying length variables. (PR #654).

Full Changelog: 0.21.5...0.22.0

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