gufe

Published July 23, 2025 | Version v1.6.0

Software Open

Incremental release that adds support for openmm 8.3 and python 3.13.

Changelog for Humans

See our CHANGELOG for more details: https://gufe.openfree.energy/en/latest/CHANGELOG.html#v1-6-0

Move JSON (de)serialization to the serialization subpackage by @ianmkenney in https://github.com/OpenFreeEnergy/gufe/pull/532
Fix conda-cron: add pooch to test dependencies by @IAlibay in https://github.com/OpenFreeEnergy/gufe/pull/575
move component properties from AtomMapping up to ComponentMapping by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/564
Fix package build python version by @IAlibay in https://github.com/OpenFreeEnergy/gufe/pull/578
Included concepts and extensible points docs by @dotsdl in https://github.com/OpenFreeEnergy/gufe/pull/530
adding workaround to support python 3.12 deserialization of pathlib._local objects serialized with python 3.13 by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/577
switch from black and isort to ruff by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/587
updating ci python versions (drop 3.10, add 3.13) by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/586
bump rdkit for mypy ci by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/589
fix conda cron by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/593
prep for 1.6.0 release by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/596

Full Changelog: https://github.com/OpenFreeEnergy/gufe/compare/v1.5.0...v1.6.0

If you use this software, please cite it as below.

Name	Size	Download all
OpenFreeEnergy/gufe-v1.6.0.zip md5:dc7e31da7ff95eef940c9245d550577c	403.2 kB	Preview Download

Is supplement to: Software: https://github.com/OpenFreeEnergy/gufe/tree/v1.6.0 (URL)