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Pull requests: OpenFreeEnergy/gufe

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Pull requests list

switch from macos-12 pin to macos-latest
#424 opened Nov 22, 2024 by atravitz Loading…
1
1
Add pre-commit badge
#422 opened Nov 22, 2024 by mikemhenry Loading…
2
Add a method for comparing components in ChemicalSystem objects
#418 opened Nov 21, 2024 by ianmkenney • Draft
1
@ianmkenney
2
Save atom hybridization
#408 opened Nov 14, 2024 by jthorton Loading…
1
@IAlibay
7
test openmm 8.2
#406 opened Nov 13, 2024 by mikemhenry Loading…
Add the n_protocol_dag_results property to ProtocolResult
#381 opened Oct 30, 2024 by ianmkenney Loading… Release 1.2
@ianmkenney
16
[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
Globally set RDKit to include all properties when pickling an RDKit Mol
#344 opened Sep 11, 2024 by dotsdl Loading…
1
10
adds LigandNetwork.remove_edges
#320 opened May 7, 2024 by richardjgowers Loading… Release 1.2
@dotsdl
12
Make Transformation and NonTransformation subclass TransformationBase
#311 opened Apr 25, 2024 by dotsdl Loading… Release 1.2
@dotsdl
10
Add linting ecosystem-standards
#291 opened Feb 16, 2024 by mikemhenry Loading… Release 1.2
@ianmkenney
2
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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