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Pull requests: OpenFreeEnergy/openfe

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Pull requests list

pin micromamba version to latest
#1348 opened Jun 5, 2025 by atravitz Loading…
1 of 2 tasks
3
first pass on a QA script
#1306 opened May 27, 2025 by mikemhenry • Draft
2 tasks
5
Adjust plain MD simulation PDB writing & production step counter
#1302 opened May 26, 2025 by IAlibay Loading…
2 tasks done
1
9
Zip test data
#1226 opened Apr 7, 2025 by atravitz • Draft
1 of 2 tasks
1
@atravitz
2
improve ligand network description documentation Improvements or additions to documentation
#1172 opened Feb 28, 2025 by atravitz Loading…
1 of 2 tasks
v1.5.0
1
@atravitz
7
test larger cpu runner
#1170 opened Feb 28, 2025 by mikemhenry Loading…
2 tasks
@mikemhenry
38
add air gapped data upload docs
#1156 opened Feb 21, 2025 by atravitz • Draft
2 tasks
1
3
Trying to speed up CI a little bit priority:medium
#1131 opened Feb 14, 2025 by IAlibay Loading…
1 task done
@IAlibay @atravitz
13
[DNM] Test a self self transformation with different charges
#1116 opened Feb 5, 2025 by IAlibay • Draft
2 tasks
2
Utility function changes for protein mutations
#1106 opened Jan 30, 2025 by ijpulidos • Draft
2 tasks
@ijpulidos @IAlibay
2
SepTop Protocol
#1057 opened Dec 17, 2024 by hannahbaumann Loading…
1 of 2 tasks
@IAlibay @jthorton
9
[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
@jthorton @hannahbaumann
17
[WIP] Restraints API
#1043 opened Dec 9, 2024 by IAlibay Loading…
1 of 2 tasks
4
@hannahbaumann
92
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
8
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
v1.5.0
2
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… v1.5.0
3
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