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Pull requests: OpenFreeEnergy/openfe

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Pull requests list

Improve position warning context
#2188 opened Sep 15, 2026 by giovanni-br Loading…
5 of 8 tasks
Test on openmm-8.5
#2183 opened Sep 7, 2026 by jthorton Collaborator Loading…
4 of 8 tasks
1.13.0
Lower pin on openmmforcefields environment
#2177 opened Aug 29, 2026 by IAlibay Member Loading…
2 of 8 tasks
v1.14
[WIP] Prototype trailblazing equilibration unit
#2176 opened Aug 28, 2026 by jthorton Collaborator Loading…
8 tasks
CLI: support worker-based execution
#2174 opened Aug 25, 2026 by atravitz Contributor Loading…
5 of 8 tasks
1.13.0
Non-deterministic charge validation
#2132 opened Aug 11, 2026 by jthorton Collaborator Loading…
4 of 8 tasks
v1.14
Add HIP support
#2127 opened Aug 6, 2026 by IAlibay Member Draft
1 of 8 tasks
gufe type checking
#2126 opened Aug 6, 2026 by atravitz Contributor Draft
8 tasks
1.13.0
Epic: execution improvements
#2113 opened Jul 30, 2026 by atravitz Contributor Draft
1 of 8 tasks
1.13.0
Multi-leg HybridTop Protocols
#2093 opened Jul 24, 2026 by IAlibay Member Draft
1 of 8 tasks
1.13.0
exorcist developer-facing docs
#2076 opened Jul 14, 2026 by atravitz Contributor Draft
8 tasks
1.13.0
[WIP] SepTop Boresch solvent prototype
#2028 opened Jun 19, 2026 by hannahbaumann Contributor Draft
7 tasks
Adding net charge support for ABFEs
#2022 opened Jun 17, 2026 by IAlibay Member Draft
1 of 11 tasks
Support SmallMoleculeComponents as host in ABFE Protocol
#2020 opened Jun 17, 2026 by IAlibay Member Loading…
1 of 7 tasks
v1.14
Net charge abfe -fix alchemical ion selection heuristic
#1992 opened Jun 11, 2026 by aqemia-benedict-tan Contributor Draft
1 task done
warehouse: developer docs
#1988 opened Jun 5, 2026 by atravitz Contributor Draft
3 of 7 tasks
1.13.0
ci: run slow tests separately
#1827 opened Feb 4, 2026 by atravitz Contributor Draft
7 tasks
add optional deps handling and testing
#1826 opened Feb 4, 2026 by atravitz Contributor Draft
7 tasks
[WIP] address warnings in test suite
#1816 opened Jan 29, 2026 by atravitz Contributor Draft
7 tasks
[WIP] CLI: refactor to use QuickrunResult dataclass
#1789 opened Jan 14, 2026 by atravitz Contributor Draft
7 tasks
[WIP] Net charge support in ABFEs
#1614 opened Oct 23, 2025 by IAlibay Member Loading…
2 tasks
move network plotting to konnektor priority:medium
#1522 opened Sep 18, 2025 by atravitz Contributor Draft
1 of 2 tasks
v1.14
add cuda pin to conda lock generation
#1496 opened Sep 3, 2025 by atravitz Contributor Draft
2 tasks
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