gufe

Changelog for humans

https://gufe.openfree.energy/en/stable/CHANGELOG.html#v1-7-0

What's Changed

• bump codecov by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/597
• add tests for settings models by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/595
• adding charge difference to ligandmapping by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/602
• Increase default force field version to openff-2.2.1 by @IAlibay in https://github.com/OpenFreeEnergy/gufe/pull/601
• migrate to pydantic v2 by @IAlibay in https://github.com/OpenFreeEnergy/gufe/pull/584
• Ensure PEP-639 Support by @mikemhenry in https://github.com/OpenFreeEnergy/gufe/pull/630
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/OpenFreeEnergy/gufe/pull/632
• Allow ProtocolUnitResults to store stderr and stdout bytes by @ianmkenney in https://github.com/OpenFreeEnergy/gufe/pull/600
• Add ChemicalSystem.isin method by @jthorton in https://github.com/OpenFreeEnergy/gufe/pull/608
• pin pydantic to <2.12 by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/636
• stderr and stdout should be optional by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/638
• define pressure units in bar by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/637
• add pyproject.toml pre-commit formatter by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/640
• user-facing clarity fixes for custom quantities by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/645
• fix pydantic deprecated model_fields call by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/647
• Fix formal charge setting for RNA by @IAlibay in https://github.com/OpenFreeEnergy/gufe/pull/639
• Include all protocol_units in ProtocolDAGResult._unit_result_mapping by @dotsdl in https://github.com/OpenFreeEnergy/gufe/pull/622
• Change nonbonded_cutoff default value to 0.9 nm by @IAlibay in https://github.com/OpenFreeEnergy/gufe/pull/648
• add 3d viz to ligandatommapping by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/646
• add docs for custom gufe pydantic types by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/650
• release/v1.7.0 by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/651
• add missed changelog entries for v1.7.0 by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/652

Full Changelog: https://github.com/OpenFreeEnergy/gufe/compare/v1.6.1...v1.7.0