The Open Free Energy library

Changelog for humans

This release introduces the ability to resume execution of an incomplete transformation using openfe quickrun with the --resume flag. See the quickrun documentation for more details.

https://docs.openfree.energy/en/latest/CHANGELOG.html#v1-10-1

All PRs included in this release:

What's Changed

• add xfail to ahfe cpu test by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1851
• deprecate perses functionality by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1857
• Update openfe analysis pin by @mikemhenry in https://github.com/OpenFreeEnergy/openfe/pull/1859
• pin interchange by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1860
• small typing fix to make mypy happy by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1865
• Add resume support to HybridTop simulation unit by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1774
• Use GitHub API to fetch latest release/version by @mikemhenry in https://github.com/OpenFreeEnergy/openfe/pull/1870
• Add resuming support in AFE Protocols by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1808
• Don't use the CUDA platform by default in tests by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1881
• update abfe test data by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1862
• Fixing various typos by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1882
• tests: migrate from using deprecated tmpdir to preferred tmp_path by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1873
• quickrun testing: check default filename creation by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1898
• min pin interchange by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1901
• Modify quickrun to allow resuming by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1848
• update feedstock CI test for v1 by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1900
• unify CI runner naming conventions by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1904
• CI: add feedstock build test by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1905
• Fix typo in quickrun execution error message. by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1906
• Update the userguide CLI docs to mention resuming by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1878
• Release v1.10.0 by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1902

Full Changelog: https://github.com/OpenFreeEnergy/openfe/compare/v1.9.1...v1.10.1