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Pull requests: OpenFreeEnergy/openfe

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Pull requests list

CLI: support worker-based execution
#2174 opened Aug 25, 2026 by atravitzContributor • Draft
3 of 8 tasks
1
Let the force field resolve the partial charge assignment
#2152 opened Aug 12, 2026 by jthortonCollaboratorLoading…
3 of 8 tasks
1
26
Non-deterministic charge validation
#2132 opened Aug 11, 2026 by jthortonCollaboratorLoading…
4 of 8 tasks
1
34
Add HIP support
#2127 opened Aug 6, 2026 by IAlibayMember • Draft
1 of 8 tasks
1
gufe type checking
#2126 opened Aug 6, 2026 by atravitzContributor • Draft
8 tasks
@atravitz
2
Epic: execution improvements
#2113 opened Jul 30, 2026 by atravitzContributor • Draft
1 of 8 tasks
@atravitz
3
Multi-leg HybridTop Protocols
#2093 opened Jul 24, 2026 by IAlibayMember • Draft
1 of 8 tasks
@IAlibay
4
Change epsilon to 0.0 for state B water hydrogens in net charge hybri…
#2092 opened Jul 24, 2026 by IAlibayMember • Draft
8 tasks
3
support gzipped json files
#2091 opened Jul 22, 2026 by atravitzContributor • Draft
8 tasks
@atravitz
1
exorcist user-facing docs
#2076 opened Jul 14, 2026 by atravitzContributor • Draft
8 tasks
1
@atravitz
17
[WIP] SepTop Boresch solvent prototype
#2028 opened Jun 19, 2026 by hannahbaumannContributor • Draft
7 tasks
@hannahbaumann
1
Adding net charge support for ABFEs
#2022 opened Jun 17, 2026 by IAlibayMember • Draft
1 of 11 tasks
1
@IAlibay
4
Support SmallMoleculeComponents as host in ABFE Protocol
#2020 opened Jun 17, 2026 by IAlibayMemberLoading…
1 of 7 tasks
1
@IAlibay
3
Net charge abfe -fix alchemical ion selection heuristic
#1992 opened Jun 11, 2026 by aqemia-benedict-tanContributor • Draft
1 task done
warehouse: docs
#1988 opened Jun 5, 2026 by atravitzContributor • Draft
3 of 7 tasks
1
@atravitz
16
[DNM] test to see if new numba solver works in openfe
#1843 opened Feb 12, 2026 by mikemhenryContributor • Draft
7 tasks
@mikemhenry
6
ci: run slow tests separately
#1827 opened Feb 4, 2026 by atravitzContributor • Draft
7 tasks
3
add optional deps handling and testing
#1826 opened Feb 4, 2026 by atravitzContributor • Draft
7 tasks
@atravitz
2
[WIP] address warnings in test suite
#1816 opened Jan 29, 2026 by atravitzContributor • Draft
7 tasks
2
[WIP] CLI: refactor to use QuickrunResult dataclass
#1789 opened Jan 14, 2026 by atravitzContributor • Draft
7 tasks
@atravitz
2
[WIP] Net charge support in ABFEs
#1614 opened Oct 23, 2025 by IAlibayMemberLoading…
2 tasks
1
8
move network plotting to konnektor priority:medium
#1522 opened Sep 18, 2025 by atravitzContributor • Draft
1 of 2 tasks
 1.13.0
@atravitz
3
add cuda pin to conda lock generation
#1496 opened Sep 3, 2025 by atravitzContributor • Draft
2 tasks
@mikemhenry
3
first pass on a QA script
#1306 opened May 27, 2025 by mikemhenryContributor • Draft
2 tasks
5
Adjust plain MD simulation PDB writing & production step counter
#1302 opened May 26, 2025 by IAlibayMemberLoading…
2 tasks done
1
9
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