0.6.0

[orbeckst]

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

All changes

See the CHANGES file for details.

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This discussion was created from the release 0.6.0.