The Open Free Energy library

Changelog for humans

https://docs.openfree.energy/en/latest/CHANGELOG.html#v1-11-0

All PRs included in this release:

• ruff format code in docstrings by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1908
• update links in PR templates by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1907
• Simplify how to install correct cuda-version by @mikemhenry in https://github.com/OpenFreeEnergy/openfe/pull/1910
• [pre-commit.ci] pre-commit autoupdate by @pre-commit-ci[bot] in https://github.com/OpenFreeEnergy/openfe/pull/1916
• bump openmm to v8.4 by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1909
• Add ahfe resume test to be integration by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1931
• fix prepare message for RFE by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1915
• SepTop: slightly refactor _execute calls by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1930
• Mark espaloma test as xfail for issue #1940 by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1941
• Membrane support by @hannahbaumann in https://github.com/OpenFreeEnergy/openfe/pull/1561
• Septop move files by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1932
• Add validate method for SepTop by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1946
• Rename Ashley Mitchell in CITATION.cff by @Yoshanuikabundi in https://github.com/OpenFreeEnergy/openfe/pull/1951
• Only warn if forces mismatch in hash check by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1914
• Add Analysis unit for Septop by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1937
• Update resume data zenodo hash by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1957
• update systems and components docs for completeness by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1954
• User guide updates membrane by @hannahbaumann in https://github.com/OpenFreeEnergy/openfe/pull/1933
• Add resume support to SepTop by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1949
• Plain MD restart support by @jthorton in https://github.com/OpenFreeEnergy/openfe/pull/1884
• Switch multistate data to use a specific version's DOI by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1959
• membrane CLI support by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1896
• Add CLI septop gather tests for current SepTop AnalysisUnit behaviour by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1960
• update changelog for perses deprecation planned in v1.12 by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1966
• Fix 1-4 interpolation for core-dummy interactions by @jthorton in https://github.com/OpenFreeEnergy/openfe/pull/1856
• release prep for v1.11.0 by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1967

Full Changelog: https://github.com/OpenFreeEnergy/openfe/compare/v1.10.0...v1.11.0