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Changelog

All notable changes to this project will be documented in this file.

The format is based on Keep a Changelog, and this project adheres to Semantic Versioning.

Unreleased

Authors

  • ianmkenney
  • tylerjereddy
  • IAlibay

Added

Fixed

  • All dependencies added to pyproject.toml, setup.py, and conda envs (#57)
  • Temporary fix for Windows integer size default change in NumPy 2.0.0

Changed

  • Update CI and wheel deployment to include macos-arm64 and py3.12 (PR #63)
  • Minimum Python version has been raised to 3.10 (PR #66)
  • Minimum MDAnalysis version has been raised to 2.1.0 (PR #66)

Deprecated

Removed

1.0.0 - 2023-11-09

Authors

  • IAlibay
  • lilyminium
  • orbeckst
  • ianmkenney

Added

  • wheel deployment workflow (#22)

Fixed

  • documentation fixes (#13, #18, #49, #51)

Changed

  • switched from versioneer to versioningit (#53)

0.1.0 - 2023-08-25

The original MDAnalysis.analysis.encore was written by Matteo Tiberti, Wouter Boomsma, and Tone Bengtsen in 2016 and had been part of MDAnalysis since release 0.16.0, https://docs.mdanalysis.org/2.6.1/documentation_pages/analysis/encore.html. Ian Kenney created the mdaencore MDAKit in 2023, based on the original code in MDAnalysis. Additional contributors to the original source code are listed in the AUTHORS.md file.

Authors

  • ianmkenney

Added

  • the core functionality of mdaencore (and its tests) was implemented using the source code from MDAnalysis.analysis.encore
  • documentation deployed to github pages and read the docs (#1)

Fixed

  • removed ffast-math compiler flag (PR #14)