v0.4.0

What's Changed

• add ruff precommit for formatting and linting by @atravitz in #51
• add basic precommit hooks by @atravitz in #50
• debug imports by @atravitz in #53
• use setuptools-scm by @atravitz in #52
• drop python 3.10 and macos-13 from ci runners by @atravitz in #60
• migrate test data from figshare to zenodo by @atravitz in #58
• add pin to pooch version to fix data fetching by @atravitz in #78
• Fixing flaky tests by @hannahbaumann in #70
• Remove cli.py by @hannahbaumann in #86
• Fix multi chain RMSD analysis by @hannahbaumann in #64
• Refactor reader.py by @hannahbaumann in #77
• Update doc strings by @hannahbaumann in #72
• Update Readme after FEReader change by @hannahbaumann in #89

New Contributors

• @atravitz made their first contribution in #51
• @hannahbaumann made their first contribution in #70

Full Changelog: v0.3.1...v0.4.0

v0.3.1

Bugfix release of openfe_analysis.

What's Changed

• Fix n_frames reading with new multistate files by @IAlibay in #48

Full Changelog: v0.3.0...v0.3.1

openfe_analysis v0.3.0

A new minor release of openfe_analysis.

Key changes:

• The code base is now packaged under an MIT license as MDAnalysis 2.8.0 is now LGPLv3+.
• We can now handle multisstate netcdf files generated by openmmtools with variable position and velocity writing rates.

What's Changed

• Spruce up CI by @IAlibay in #32
• Relicense to MIT by @IAlibay in #37
• include date in cache key by @mikemhenry in #29
• Update README.md to use correct state_id parameter by @tlhr in #35
• Fix nsteps reading by @IAlibay in #40
• Appropriately handle skipped frames by @IAlibay in #44

New Contributors

• @IAlibay made their first contribution in #32
• @hannahbaumann made their first contribution in #44
• @mikemhenry made their first contribution in #29
• @tlhr made their first contribution in #35

Full Changelog: v0.2.0...v0.3.0

v0.2.0 - CLI commands now grouped

RFE_analysis is now a subcommand of openfe_analysis and takes an output argument where the output is stored.

What's Changed

• Fix stdout mushing with analysis command by @richardjgowers in #27

Full Changelog: v0.1.2...v0.2.0

v0.1.2 - Performance pass

What's Changed

• improves overall runtime of analysis pass by @richardjgowers in #26

Full Changelog: v0.1.1...v0.1.2

v0.1.1 - Hotfix

Fixes analysis of simulations files with no protein structure present

Full Changelog: 0.1.0...v0.1.1

Initial Release "Bobbie"

What's Changed

• add tests for trajectory transforms by @richardjgowers in #19

New Contributors

• @richardjgowers made their first contribution in #19

Full Changelog: https://github.com/OpenFreeEnergy/openfe_analysis/commits/0.1.0