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@xiki-tempula xiki-tempula released this 22 Jun 16:32
· 43 commits to master since this release
2.1.0
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Learn about vigilant mode.

New Minor release.

From this release, loguru is used for logging and pandas parquet file can be used for saving and loading dataframe.

Changes

  • ValueError raised if concatenated amber output file is passed to amber
    parser (issue #315, PR #326).
  • Change the % based string formatting to {} based string formatting (issue #323, PR #324).
  • Use loguru instead of logging for log (issue #301, PR #303).

Enhancements

  • "Statistical inefficiency" is logged at debug level for equilibrium_detection
    and statistical_inefficiency (issue #295, PR#325).
  • Add a parser to read serialised pandas dataframe (parquet) (issue #316, PR#317).
  • workflow.ABFE allow parquet as input (issue #316, PR#317).
  • Allow MBAR estimator to use bootstrap to compute error (issue #320, PR#322).

Fixes

  • Fix the case where visualisation.plot_convergence would fail when the final
    error is NaN (issue #318, PR#319).

DeprecationWarning

  • The default MBAR error estimator in workflow.ABFE.estimate will change from
    analytic to bootstrap=50 in 2.2.0 (issue #320, PR#322).

Full Changelog: 2.0.1...2.1.0

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