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Pull requests: OpenFreeEnergy/gufe

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Pull requests list

Add Protocol Errors
#441 opened Dec 10, 2024 by jthorton Loading…
1 of 2 tasks
1
16
Add AtomMappingError
#440 opened Dec 10, 2024 by jthorton Loading…
1 of 2 tasks
1
2
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
adds LigandNetwork.reduce_graph
#320 opened May 7, 2024 by richardjgowers Loading… Release 1.2
@dotsdl
20
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
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