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Pull requests: OpenFreeEnergy/openfe

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Pull requests list

Temporary solution for #1173
#1174 opened Mar 3, 2025 by IAlibay Loading…
1 of 2 tasks
1
improve ligand network description
#1172 opened Feb 28, 2025 by atravitz Loading…
1 of 2 tasks
1
@atravitz
3
test larger cpu runner
#1170 opened Feb 28, 2025 by mikemhenry Loading…
2 tasks
4
bump single file installers to python 3.11
#1166 opened Feb 26, 2025 by atravitz Loading…
1 task
1
4
starting to add air gapped data upload docs
#1156 opened Feb 21, 2025 by atravitz • Draft
2 tasks
1
3
Test openmm 8.2 again
#1144 opened Feb 19, 2025 by mikemhenry • Draft
2 tasks
6
Trying to speed up CI a little bit
#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
1104 gather check json files
#1112 opened Jan 31, 2025 by atravitz • Draft
1 of 2 tasks
v1.3.1
4
Fix breaking tests from gufe updates testing
#1107 opened Jan 30, 2025 by atravitz • Draft
1 of 2 tasks
v1.4.0
@atravitz
2
Utility function changes for protein mutations
#1106 opened Jan 30, 2025 by ijpulidos • Draft
2 tasks
@ijpulidos @IAlibay
1
[WIP] SepTop Protocol
#1057 opened Dec 17, 2024 by hannahbaumann Loading…
1 of 2 tasks
@IAlibay @jthorton
6
[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
6
[WIP] Restraints API
#1043 opened Dec 9, 2024 by IAlibay Loading…
1 of 2 tasks
@hannahbaumann
81
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
v1.4.0
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
ProTip! Updated in the last three days: updated:>2025-02-28.