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OpenFreeEnergy/openfe_analysis: v0.5.0

Authors: Richard Gowers; Alyssa Travitz; Irfan Alibay; Hannah Baumann; Mike Henry; Thomas Löhr;

OpenFreeEnergy/openfe_analysis: v0.5.0

Abstract

Changelog for humans https://openfe-analysis.readthedocs.io/en/latest/CHANGELOG.html#v0-5-0 All PRs included in this release: Add api docs by @hannahbaumann in https://github.com/OpenFreeEnergy/openfe_analysis/pull/74 Change codecov CI to also run on main by @hannahbaumann in https://github.com/OpenFreeEnergy/openfe_analysis/pull/94 Update .readthedocs.yaml by @mikemhenry in https://github.com/OpenFreeEnergy/openfe_analysis/pull/96 [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/OpenFreeEnergy/openfe_analysis/pull/97 bump github action versions by @atravitz in https://github.com/OpenFreeEnergy/openfe_analysis/pull/98 Add changelog and rever by @atravitz in https://github.com/OpenFreeEnergy/openfe_analysis/pull/101 Add mypy to CI by @hannahbaumann in https://github.com/OpenFreeEnergy/openfe_analysis/pull/105 Refactor RMSD analyses into MDAnalysis AnaysisBase classes by @hannahbaumann in https://github.com/OpenFreeEnergy/openfe_analysis/pull/90 Handle single frame case in determine_position_indices by @hannahbaumann in https://github.com/OpenFreeEnergy/openfe_analysis/pull/107 Refactor of universe creation and applying transformations by @hannahbaumann in https://github.com/OpenFreeEnergy/openfe_analysis/pull/93 Add plotting utils by @hannahbaumann in https://github.com/OpenFreeEnergy/openfe_analysis/pull/106 Add analysis for symmetry corrected RMSD by @hannahbaumann in https://github.com/OpenFreeEnergy/openfe_analysis/pull/92 Refactor alignment to allow passing through a list of ligands (for SepTop) by @hannahbaumann in https://github.com/OpenFreeEnergy/openfe_analysis/pull/110 Release/v0.5 by @hannahbaumann in https://github.com/OpenFreeEnergy/openfe_analysis/pull/111 New Contributors @pre-commit-ci[bot] made their first contribution in https://github.com/OpenFreeEnergy/openfe_analysis/pull/97 Full Changelog: https://github.com/OpenFreeEnergy/openfe_analysis/compare/v0.4.0...v0.5.0

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