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Pull requests: OpenFreeEnergy/gufe

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Pull requests list

[WIP] Enforce protocol settings at instantiation
#461 opened Jan 16, 2025 by ianmkenney • Draft
1 of 2 tasks
1
1
Added deprecation warning to Transformation.dump/load; removed ExplicitMoleculeComponent.to_json/from_json
#460 opened Jan 16, 2025 by dotsdl Loading…
2 tasks
2
5
Add explicit solvent component
#453 opened Jan 9, 2025 by atravitz Loading…
2 tasks
1
@jthorton @atravitz
1
[pre-commit.ci] pre-commit autoupdate
#451 opened Jan 6, 2025 by pre-commit-ci bot Loading…
1
test openmm 8.2
#406 opened Nov 13, 2024 by mikemhenry Loading…
[WIP] - Fe setup structure alchemical network planning
#364 opened Oct 17, 2024 by RiesBen Loading…
1
gufe: Network Planning Stage - make this part ready for new methods. enhancement New feature or request
#346 opened Sep 11, 2024 by RiesBen Loading… Release 2.0.0
2
@RiesBen @atravitz
25
fixes issue #274
#282 opened Feb 1, 2024 by richardjgowers Loading…
1
Update solventcomponent to encompass all composition properties
#262 opened Dec 27, 2023 by IAlibay Loading… Release 2.0.0
1
11
[WIP] Use StorageManager in execute_DAG
#258 opened Dec 1, 2023 by dwhswenson • Draft
3 of 4 tasks
11
Adding multiMapping plots enhancement New feature or request
#237 opened Sep 15, 2023 by RiesBen Loading…
1
@jthorton
12
[WIP DNM] Per-Unit Execution
#234 opened Sep 13, 2023 by dwhswenson • Draft
@richardjgowers
1
PathLike wrapper/cache for ExternalStorage
#186 opened Apr 26, 2023 by dwhswenson Loading…
5 of 7 tasks
44
[WIP] Use PDBInf
#135 opened Feb 22, 2023 by richardjgowers Loading…
1
WIP: Protocol.validate API point
#134 opened Feb 22, 2023 by richardjgowers Loading…
4
ProTip! Exclude everything labeled bug with -label:bug.