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Pull requests: OpenFreeEnergy/gufe

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Pull requests list

docs: add information on using keyed chain for serialization to disk
#710 opened Jan 15, 2026 by ethanholz Loading…
1 of 2 tasks
7
Document logging mechanism for GufeTokenizables and Protocols
#709 opened Jan 15, 2026 by dotsdl Loading…
2
5
Closes #583: ProtocolUnits list missing units in Protocol._create is ok?
#708 opened Jan 15, 2026 by dotsdl Loading…
2 tasks done
1
5
Add a BaseSolventComponent
#704 opened Jan 8, 2026 by hannahbaumann Loading…
2 tasks done
1
@hannahbaumann
6
[WIP] retry if rmtree raises error
#703 opened Jan 7, 2026 by atravitz Loading…
2 tasks
3
remove unused imports - add ruff check
#696 opened Dec 19, 2025 by atravitz Loading…
2 tasks
8
[DNM] typing exploration
#694 opened Dec 18, 2025 by atravitz • Draft
2 tasks
2
[WIP] Move ligand atom mapper from openfe to gufe
#693 opened Dec 12, 2025 by atravitz • Draft
2 tasks
2
[WIP] Add AlchemicalArchive
#687 opened Dec 3, 2025 by ianmkenney • Draft
1
2
component how-to guide
#667 opened Oct 29, 2025 by atravitz • Draft
1 of 2 tasks
1
@atravitz
2
[WIP] Skip CONECT records if they are not readable
#663 opened Oct 23, 2025 by hannahbaumann Loading…
1 of 2 tasks
2
[ WIP ] Membrane support
#635 opened Oct 9, 2025 by hannahbaumann Loading…
1 of 2 tasks
2
@hannahbaumann
44
use autosummary templates
#604 opened Aug 21, 2025 by atravitz • Draft
1
Proposal for adding get_convergence method to ProtocolResult
#599 opened Aug 9, 2025 by dotsdl • Draft
2
add test to make sure the charge of a residue matches openmm
#537 opened Apr 24, 2025 by mikemhenry Loading…
2 tasks
@IAlibay
3
[DNM] Prototype using pablo to load pdb files
#503 opened Mar 7, 2025 by jthorton Loading…
2 tasks
@jthorton
1
Add name sanitization
#480 opened Feb 12, 2025 by jthorton Loading…
2 tasks done
1
19
Add explicit solvent component
#453 opened Jan 9, 2025 by atravitz Loading…
2 tasks
1
@jthorton @atravitz
1
[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
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
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
ProTip! Exclude everything labeled bug with -label:bug.