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@xiki-tempula xiki-tempula released this 06 Apr 19:24
· 7 commits to master since this release
2.2.0
eae82d8
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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: 2.1.0...2.2.0

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