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@ijpulidos ijpulidos released this 15 Apr 19:37
· 83 commits to main since this release
0.21.3
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What's Changed

Bugfixes

  • Bug in replica mixing in MPI multi-GPU runs--where some replicas were simulated in incorrect states--was fixed (#449) & (#562).
  • Velocities are now stored in the checkpoint file to eliminate issue with "cold restart". Fixes issue #531 (#555).
  • Documentation now correctly builds via CI. Fixes issue #548 (#554).
  • Failing windows CI (issue #567) is fixed. (#573)

Enhancements

  • Real time MBAR analysis and timing information is now produced in yaml format at user-specified intervals (#565), (#561) & (#572).
  • Information of what CUDA devices are available is now provided in log output (#570).
  • Replica exchanges are now attempted during equilibration phase to enhance mixing (#556).
  • An example of resuming a MultiStateSampler simulation using API is now provided (#569)

New Contributors

Full Changelog: 0.21.2...0.21.3

Contributors

jfennick
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