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Pull requests: OpenFreeEnergy/openfe

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Pull requests list

fixing indexing to include replicates bug Something isn't working duplicate This issue or pull request already exists
#967 opened Oct 17, 2024 by atravitz Loading…
1 task done
1
Support HIP
#951 opened Oct 8, 2024 by mikemhenry • Draft
2 tasks
3
fix: avoid nvidia-smi query if the process will get killed
#943 opened Sep 27, 2024 by PabloNA97 Loading…
1
7
[WIP] - Konnektor integration enhancement New feature or request networkplanning
#927 opened Sep 3, 2024 by RiesBen Loading…
7 of 9 tasks
1
Refine core usage in CI
#924 opened Aug 25, 2024 by IAlibay Loading…
2 tasks
1
Try speeding up CI
#892 opened Jul 21, 2024 by IAlibay Loading…
2 tasks
3
'raw' gather report should output all PU repeats bug Something isn't working cli command-line interface
#884 opened Jul 5, 2024 by frannerin Loading…
1 of 2 tasks
6
Use MBAR error as uncertainty with a single protocol repeat in RBFE
#883 opened Jul 4, 2024 by frannerin Loading…
1 of 2 tasks
@IAlibay @hannahbaumann
10
Cli protocol settings via yaml input cli command-line interface
#770 opened Mar 8, 2024 by richardjgowers Loading…
2 tasks
2
Compute selection: deviceIndex & enforce 1 thread in vacuum
#752 opened Mar 4, 2024 by IAlibay Loading…
2 tasks done
2
9
detect if API breaks on PR
#727 opened Feb 16, 2024 by mikemhenry Loading…
1 task done
4
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
Use Interchange for some OpenMM object creation
#703 opened Feb 5, 2024 by mattwthompson • Draft
1 task done
@richardjgowers
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
#492 opened Jul 18, 2023 by dwhswenson Loading…
3
[WIP: don't review] New storage in network planner CLI cli command-line interface
#470 opened Jun 22, 2023 by dwhswenson Loading…
1
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