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Pull requests: OpenFreeEnergy/openfe

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Pull requests list

[WIP] Migrate validation to Protocol._validate in HybridTopologyProtocol
#1740 opened Dec 5, 2025 by IAlibay Loading…
1 of 7 tasks
1
add docs for gathering septop and abfe
#1737 opened Dec 4, 2025 by atravitz Loading…
2 of 7 tasks
4
release/1.8.0
#1734 opened Dec 4, 2025 by atravitz • Draft
1 of 7 tasks
2
[WIP] Prototype HybridTop update for continuations
#1699 opened Nov 26, 2025 by IAlibay Loading…
1 of 7 tasks
1
vendor perses atom mapper
#1637 opened Oct 28, 2025 by mikemhenry • Draft
1 of 2 tasks
1
@mikemhenry
5
[WIP] Net charge support in ABFEs
#1614 opened Oct 23, 2025 by IAlibay Loading…
2 tasks
1
2
[WIP] add contributing guidelines
#1580 opened Oct 14, 2025 by atravitz • Draft
1 of 2 tasks
@atravitz
20
[ WIP ] Membrane support prototype
#1561 opened Oct 9, 2025 by hannahbaumann Loading…
1 of 2 tasks
@IAlibay @jthorton @hannahbaumann
41
pin openmmtools with numpy fix
#1558 opened Oct 8, 2025 by atravitz • Draft
2 tasks
1
2
move network plotting to konnektor priority:medium
#1522 opened Sep 18, 2025 by atravitz • Draft
1 of 2 tasks
1.9.0
3
add cuda pin to conda lock generation
#1496 opened Sep 3, 2025 by atravitz • Draft
2 tasks
@mikemhenry
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
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
15
[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
4
[WIP] cli json inspection
#1055 opened Dec 13, 2024 by atravitz • Draft
2 tasks
@atravitz
3
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
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.y.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.y.0 CLI updates
2
[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
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