Changelog for humans
https://docs.openfree.energy/en/stable/CHANGELOG.html#v1-8-0
All PRs included in this release:
- Ci/add ruff format to openfe protocols by @atravitz in #1604
- Test conda-forge package build on demand by @mikemhenry in #1612
- Update docker image to use python 3.12 and rdkit==2025.09.1 by @mikemhenry in #1611
- update example notebooks branch for v1.7.0 docs changes by @atravitz in #1615
- remove colab button, point to updated example notebooks, reorg landing page by @atravitz in #1618
- drop scipy intersphinx link by @atravitz in #1621
- fix docs links for cli and api on landing page by @atravitz in #1620
- ruff formatting part 2 - everything but the tests by @atravitz in #1610
- Ci/add ruff format part3 by @atravitz in #1622
- Ci/add ruff format part4 - the final format! by @atravitz in #1623
- add git-blame-ignore-revs for large formatting PRs by @atravitz in #1609
- Only run itergration tests on AWS GPU and CPU runners by @mikemhenry in #1538
- add yaml syntax check precommit hooks by @atravitz in #1567
- pin openmm to <8.3 by @atravitz in #1633
- store 6CZJ.pdb in git repo by @atravitz in #1634
- Switch to using skip_if_missing by @mikemhenry in #1640
- Fix import error from pr# 1640 by @mikemhenry in #1642
- add workflow_dispatch event trigger for cleaning up cache by branch by @atravitz in #1644
- allow ci to run on all branches, not just main by @atravitz in #1649
- Create Pooch Cache by @mikemhenry in #1647
- GZIP the 6CZJ PDB by @IAlibay in #1659
- expose the septop and abfe analysis tutorials by @IAlibay in #1664
- Update conda pkg test + test to see if it catches missing files by @mikemhenry in #1630
- Test example notebooks on demand by @mikemhenry in #1613
- add ruff isort linting rule by @atravitz in #1665
- ruff linting: f-strings and whitespace by @atravitz in #1667
- ruff: address pycodestyle changes by @atravitz in #1668
- add ruff formatting commits to git-blame-ignore-revs by @atravitz in #1669
- Add logging control by @mikemhenry in #1585
- Refactor/gather use pandas by @atravitz in #1690
- Feat/improve names gathering by @atravitz in #1691
- Add docstring to explain the rounding in gather by @dwhswenson in #1687
- add links to ecosystem on docs landing page by @atravitz in #1619
- add manual tests to PR template by @atravitz in #1624
- fix pandas applymap deprecation warning by @atravitz in #1701
- Add CMAPTorsionForce support by @jthorton in #1695
- pull names directly from ligandmapping by @atravitz in #1702
- updating install recommendations to prioritize miniconda and conda-lock by @atravitz in #1692
- Check user charges are not changed by espaloma by @jthorton in #1707
- make sure all names are returned as strings by @atravitz in #1711
- Disable JAX acceleration by default by @mikemhenry in #1694
- Comment out uploading files from feedstock package test by @mikemhenry in #1714
- remove unused command
fetch rbfe-showcaseby @atravitz in #1732 - xfail for test_openmm_run_engine if openeye and nagl are both present by @atravitz in #1733
- feat: experimental
openfe gather-septop&openfe gather-abfesupport by @atravitz in #1710 - docs: handle common case where ExampleNotebooks already exists and is on a tag by @atravitz in #1735
- switch pymbar warning to info and only raise if already set by @atravitz in #1736
- bump ExampleNotebooks version by @atravitz in #1738
- Add AbsoluteFactory options to AlchemicalSettings by @IAlibay in #1742
- add docs for gathering septop and abfe by @atravitz in #1737
- release/1.8.0 by @atravitz in #1734
Full Changelog: v1.7.0...v1.8.0