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Pull requests: OpenFreeEnergy/openfe

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Pull requests list

fix scope mismatch with zenodo data
#1828 opened Feb 4, 2026 by atravitz Loading…
3 of 7 tasks
@atravitz
2
ci: run slow tests separately
#1827 opened Feb 4, 2026 by atravitz • Draft
7 tasks
3
add optional deps handling and testing
#1826 opened Feb 4, 2026 by atravitz • Draft
7 tasks
2
[WIP] feat: quickrun with warehouse
#1824 opened Feb 3, 2026 by ethanholz • Draft
1 of 7 tasks
1
pin to openmm 8.4 for rc release
#1823 opened Feb 3, 2026 by atravitz • Draft
7 tasks
1
[WIP] address warnings in test suite
#1816 opened Jan 29, 2026 by atravitz • Draft
7 tasks
2
add download-only option to openfe test
#1814 opened Jan 28, 2026 by atravitz • Draft
1 of 7 tasks
3
Add resuming support in AFE Protocols
#1808 opened Jan 22, 2026 by IAlibay • Draft
1 of 7 tasks
2
[WIP] CLI: refactor to use QuickrunResult dataclass
#1789 opened Jan 14, 2026 by atravitz • Draft
7 tasks
2
Add resume support to HybridTop simulation unit
#1774 opened Jan 3, 2026 by IAlibay Loading…
3 of 7 tasks
1
14
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
5
[WIP] add contributing guidelines
#1580 opened Oct 14, 2025 by atravitz • Draft
1 of 2 tasks
@atravitz
20
[ WIP ] Membrane support
#1561 opened Oct 9, 2025 by hannahbaumann Loading…
1 of 2 tasks
1
@IAlibay @jthorton
55
numpy >=2.3.0 support
#1558 opened Oct 8, 2025 by atravitz • Draft
1 of 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
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