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@orbeckst orbeckst released this 29 Dec 01:41
· 133 commits to master since this release
0.6.0
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Learn about vigilant mode.

Release with new functionality.

Please note that the GitHub Discussions forum is now enabled where you can ask questions and get involved in the next steps for alchemlyb.

Highlights

  • support for NAMD Interleaved Double-Wide Sampling (IDWS) (PR #135)
  • various improvements to the robustness of parsing NAMD fepout files (#145)
  • forward/backward convergence analysis in the new alchemlyb.convergence module (PR #168)
  • automatic MBAR solver (AutoMBAR) that falls back to a potentially more stable solver mode (#170)
  • Python 3.10 is fully supported

All changes

See the CHANGES file for details.

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