Skip to content

Pull requests: OpenFreeEnergy/gufe

New pull request New
22 Open 309 Closed
22 Open 309 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Assigned to nobody Loading
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

ruff: address unused imports
#691 opened Dec 8, 2025 by atravitz Loading…
1 of 2 tasks
2
[WIP] Context rework using ExternalStorage
#690 opened Dec 5, 2025 by ethanholz • Draft
1 of 2 tasks
2
[WIP] Add AlchemicalArchive
#687 opened Dec 3, 2025 by ianmkenney • Draft
1
2
[WIP] component how-to guide
#667 opened Oct 29, 2025 by atravitz • Draft
1 of 2 tasks
1
1
[WIP] Test out changes to pdbstructure for maestro compatibility
#663 opened Oct 23, 2025 by hannahbaumann Loading…
1 of 2 tasks
[ WIP ] Membrane support prototype
#635 opened Oct 9, 2025 by hannahbaumann Loading…
1 of 2 tasks
@hannahbaumann
12
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
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! Follow long discussions with comments:>50.