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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#v1-12-0 All PRs included in this release: Switch repeat id assignment from leg to repeat in AFE Protocols by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/1948 Support for charge changes in the HybTop protocol for explicitly solvated systems by @hannahbaumann in https://github.com/OpenFreeEnergy/openfe/pull/1978 Cinnabar update by @jthorton in https://github.com/OpenFreeEnergy/openfe/pull/1989 Add structural analysis to the SepTop protocol by @hannahbaumann in https://github.com/OpenFreeEnergy/openfe/pull/1982 Use unbiased std for uncertainty estimates by @jthorton in https://github.com/OpenFreeEnergy/openfe/pull/2000 Updated the CLI to use unbiased std for errors by @jthorton in https://github.com/OpenFreeEnergy/openfe/pull/2018 add other cli commands to docs by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/2017 add contributing guidelines by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1580 remove warning for element changes by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1965 testing: catch konnektor warnings by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/2027 turn off api break check (for now) by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/2034 split api break test into two parts by @mikemhenry in https://github.com/OpenFreeEnergy/openfe/pull/2037 bump env to konnektor 0.4.0 by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/2026 Test kartograf 2.0 by @mikemhenry in https://github.com/OpenFreeEnergy/openfe/pull/2031 add to_rbfe_deprecation news item by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/2044 fix: add dep for example notebook testing by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/2045 Fix SepTop resume test by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/2048 add contributing guide and code of conduct links to landing page by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/2047 remove perses atommapper and scorer by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/1943 Update pull request template for AI disclosure by @IAlibay in https://github.com/OpenFreeEnergy/openfe/pull/2051 Release/v1.12.0 by @atravitz in https://github.com/OpenFreeEnergy/openfe/pull/2053 Full Changelog: https://github.com/OpenFreeEnergy/openfe/compare/v1.11.1...v1.12.0

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