There is a newer version of the record available.

Published May 23, 2024 | Version 2.3.0
Software Open

alchemistry/alchemlyb: 2.2.0

Authors/Creators

  • 1. Arizona State University
  • 2. Datryllic LLC
  • 3. University of Trieste
  • 4. PNNL
  • 5. @implydata
  • 6. SC SimTech, University of Stuttgart, Germany
  • 7. The Open Molecular Software Foundation
  • 8. CNRS
  • 9. Schrodinger

Description

What's Changed

  • capitalize GROMACS in documentation code example by @helmutcarter in https://github.com/alchemistry/alchemlyb/pull/356
  • clarify docs by @xiki-tempula in https://github.com/alchemistry/alchemlyb/pull/353
  • Speed up the MBAR calculation by @xiki-tempula in https://github.com/alchemistry/alchemlyb/pull/357
  • Improve the error handling in the backward and forward convergence by @xiki-tempula in https://github.com/alchemistry/alchemlyb/pull/358

New Contributors

  • @helmutcarter made their first contribution in https://github.com/alchemistry/alchemlyb/pull/356

Full Changelog: https://github.com/alchemistry/alchemlyb/compare/2.2.0...2.3.0

Files

alchemistry/alchemlyb-2.3.0.zip

Files (345.0 kB)

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Additional details

Related works

Is supplement to
Software: https://github.com/alchemistry/alchemlyb/tree/2.3.0 (URL)