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Claim

gufe

integration_instructionsResearch softwarekeyboard_double_arrow_right Software 24 Apr 2025Publisher:Zenodo
Authors: Gowers, Richard J.; Alibay, Irfan; Dotson, David L.; Swenson, David W.H.; Henry, Michael M.; Ries, Benjamin; Mitchell, Joshua A.; +8 Authors
Code repository: https://github.com/OpenFreeEnergy/gufe/tree/v1.6.0

doi: 10.5281/zenodo.8296913 , 10.5281/zenodo.16378515 , 10.5281/zenodo.15319301 , 10.5281/zenodo.17402138 , 10.5281/zenodo.17253992 , 10.5281/zenodo.17254099 , 10.5281/zenodo.19238180 , 10.5281/zenodo.17237572 , 10.5281/zenodo.15319296 , 10.5281/zenodo.15685603 , 10.5281/zenodo.17537141 , 10.5281/zenodo.15276872 , 10.5281/zenodo.18566966 , 10.5281/zenodo.18925700 , 10.5281/zenodo.15319230

Abstract

Changelog for humans https://gufe.openfree.energy/en/latest/CHANGELOG.html#v1-9-0 What's Changed Add empty validate method for Component by @hannahbaumann in https://github.com/OpenFreeEnergy/gufe/pull/732 Membrane support by @hannahbaumann in https://github.com/OpenFreeEnergy/gufe/pull/635 Bump conda-cron CI Python versions by @IAlibay in https://github.com/OpenFreeEnergy/gufe/pull/737 bump python version min to 3.11 by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/730 Docs: remove empty how-to stubs by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/715 Update ExplicitMoleculeComponent warning to provide molecule name by @jaclark5 in https://github.com/OpenFreeEnergy/gufe/pull/720 component how-to guide by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/667 Remove imports into gufe namespace that are unnecessary by @mikemhenry in https://github.com/OpenFreeEnergy/gufe/pull/742 Speed up tests SolvatedPDBComponent by @hannahbaumann in https://github.com/OpenFreeEnergy/gufe/pull/751 add docstrings and clarify fixture names by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/752 use tmp_path instead of tmpdir by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/759 Add missing files to MANIFEST.in by @mikemhenry in https://github.com/OpenFreeEnergy/gufe/pull/761 fix github version parsing to use github api by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/762 Modify execute_DAG with unitresult caching by @IAlibay in https://github.com/OpenFreeEnergy/gufe/pull/738 rename protocoldag_cache to protocoldag-results_cache by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/764 Add ComponentValidationError by @IAlibay in https://github.com/OpenFreeEnergy/gufe/pull/766 Bump up CI action versions by @IAlibay in https://github.com/OpenFreeEnergy/gufe/pull/768 Add lipid17_merged.xml to default FF settings by @IAlibay in https://github.com/OpenFreeEnergy/gufe/pull/767 Couple typo fixes found with codespell by @IAlibay in https://github.com/OpenFreeEnergy/gufe/pull/769 Release/v1.9.0 by @atravitz in https://github.com/OpenFreeEnergy/gufe/pull/765 New Contributors @jaclark5 made their first contribution in https://github.com/OpenFreeEnergy/gufe/pull/720 Full Changelog: https://github.com/OpenFreeEnergy/gufe/compare/v1.8.0...v1.9.0

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selected citations
These citations are derived from selected sources.
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
1
Average
Average
Average