Skip to content

Pull requests: OpenFreeEnergy/openfe

New pull request New
26 Open 523 Closed
26 Open 523 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
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

[WIP] Output all failed edges
#1095 opened Jan 24, 2025 by atravitz • Draft
2 tasks
@atravitz
2
Update docs for parallel repeat file structure
#1092 opened Jan 24, 2025 by jthorton Loading…
2 tasks
1
2
1089 fix tests for missing gather data
#1090 opened Jan 23, 2025 by atravitz Loading…
1 of 2 tasks
1
@atravitz
5
Write tests for position and velocity writing frequency
#1086 opened Jan 22, 2025 by hannahbaumann Loading…
1 of 2 tasks
@IAlibay @hannahbaumann
5
[WIP] Add support for variable position/velocity trajectory writing
#1083 opened Jan 20, 2025 by IAlibay • Draft
1 of 9 tasks
@hannahbaumann
2
Add lomap network generator
#1082 opened Jan 17, 2025 by atravitz • Draft
2 tasks done
1
@atravitz
2
Use MBAR bootstrap error
#1077 opened Jan 14, 2025 by jthorton Loading…
2 tasks done
1
22
add support for one repeat per json
#1076 opened Jan 13, 2025 by atravitz Loading…
2 tasks done
1
19
Testing out what partial charges could look over the CLI
#1068 opened Jan 7, 2025 by IAlibay Loading…
2 tasks done
2
@jthorton @atravitz
35
[WIP] SepTop Protocol
#1057 opened Dec 17, 2024 by hannahbaumann Loading…
1 of 2 tasks
@IAlibay @jthorton
4
[WIP] cli json inspection
#1055 opened Dec 13, 2024 by atravitz • Draft
2 tasks
@atravitz
3
[WIP] ABFE protocol
#1045 opened Dec 11, 2024 by IAlibay Loading…
1 of 2 tasks
5
[WIP] Restraints API
#1043 opened Dec 9, 2024 by IAlibay Loading…
1 of 2 tasks
@hannahbaumann
77
Support HIP
#951 opened Oct 8, 2024 by mikemhenry • Draft
2 tasks
9
fix: avoid nvidia-smi query if the process will get killed
#943 opened Sep 27, 2024 by PabloNA97 Loading…
1
7
Konnektor integration enhancement New feature or request networkplanning priority:medium
#927 opened Sep 3, 2024 by RiesBen Loading…
7 of 9 tasks
@atravitz @hannahbaumann
41
Refine core usage in CI
#924 opened Aug 25, 2024 by IAlibay Loading…
2 tasks
1
Try speeding up CI priority:low
#892 opened Jul 21, 2024 by IAlibay Loading…
2 tasks
5
Use MBAR error as uncertainty with a single protocol repeat in RBFE priority:medium
#883 opened Jul 4, 2024 by frannerin • Draft
1 of 2 tasks
v1.x.0 CLI updates
@IAlibay @hannahbaumann
10
Cli protocol settings via yaml input cli command-line interface
#770 opened Mar 8, 2024 by richardjgowers Loading…
2 tasks
v1.3.0
2
Add linting
#723 opened Feb 13, 2024 by mikemhenry • Draft
1 task done
5
Un-vendor toolkit_registry_manager
#722 opened Feb 13, 2024 by mattwthompson • Draft
1 task done
5
[wip] Storage manager update
#679 opened Jan 4, 2024 by richardjgowers Loading…
1 task
1
17
Automated API reference
#570 opened Oct 4, 2023 by Yoshanuikabundi Loading…
1 task done
@richardjgowers
12
[WIP] quickrun result error inspection command cli command-line interface
#492 opened Jul 18, 2023 by dwhswenson Loading… v1.3.0
3
ProTip! no:milestone will show everything without a milestone.