Published April 6, 2024 | Version 2.2.0
Software Open

alchemistry/alchemlyb: 2.2.0

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

Changes

  • Require pandas >= 2.1 (PR #340)
  • For pandas>=2.1, metadata will be loaded from the parquet file (issue #331, PR #340).
  • add support for Python 3.12, remove Python 3.8 support (issue #341, PR #304).

Enhancements

  • Add a TI estimator using gaussian quadrature to calculate the free energy. (issue #302, PR #304)
  • Warning issued when the series is None for statistical_inefficiency (issue #337, PR #338)
  • ValueError issued when df and series for statistical_inefficiency doesn't have the same length (issue #337, PR #338)

Fixes

  • data_fraction column in workflow.convergence won't be affected by the unit conversion (issue #350, PR#319).

Full Changelog: https://github.com/alchemistry/alchemlyb/compare/2.1.0...2.2.0

Files

alchemistry/alchemlyb-2.2.0.zip

Files (343.6 kB)

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Additional details

Related works

Is supplement to
Software: https://github.com/alchemistry/alchemlyb/tree/2.2.0 (URL)