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The Open Free Energy library

Authors: Alibay, Irfan; Gowers, Richard J.; Swenson, David W.H.; Henry, Michael M.; Ries, Benjamin; Baumann, Hannah M.; Eastwood, James R. B.; +5 Authors

The Open Free Energy library

Abstract

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

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