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Pull requests: OpenFreeEnergy/openfe

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Pull requests list

Net charge abfe -fix alchemical ion selection heuristic
#1992 opened Jun 11, 2026 by aqemia-benedict-tan Loading…
1 task done
Cinnabar update
#1989 opened Jun 8, 2026 by jthorton Collaborator Loading…
4 of 7 tasks
@atravitz
7
[WIP] warehouse: docs
#1988 opened Jun 5, 2026 by atravitz Contributor • Draft
7 tasks
4
Test Python 3.14
#1987 opened Jun 4, 2026 by mikemhenry Contributor Loading…
7 tasks
@mikemhenry
3
return partial convergence analysis if mbar fails for individual fraction
#1984 opened Jun 4, 2026 by aqemia-benedict-tan Loading…
3 tasks done
@IAlibay
15
DNM: testing pint
#1983 opened May 29, 2026 by atravitz Contributor • Draft
7 tasks
1
Add structural analysis to the SepTop protocol
#1982 opened May 28, 2026 by hannahbaumann Contributor Loading…
4 of 7 tasks
@IAlibay @jthorton
82
Fix charge correction validation for membrane (SolvatedPDBComponent) systems
#1979 opened May 21, 2026 by slochower Loading…
7 tasks
2
remove warning for element changes
#1965 opened Apr 27, 2026 by atravitz Contributor Loading…
3 of 7 tasks
1.12.0
1
@hannahbaumann
7
remove perses atommapper and scorer
#1943 opened Apr 16, 2026 by atravitz Contributor • Draft
7 tasks
1.12.0
1
2
epic: warehouse
#1864 opened Mar 5, 2026 by atravitz Contributor • Draft
7 tasks
@atravitz
2
[WIP/DNM] Use DummyContextCache for SepTop for speedup of long range correction calculation
#1863 opened Mar 5, 2026 by hannahbaumann Contributor Loading…
1 of 7 tasks
1
[DNM] debug ligand network roundtripping
#1861 opened Mar 4, 2026 by atravitz Contributor • Draft
7 tasks
3
Speed up HTF creation
#1858 opened Feb 25, 2026 by jthorton Collaborator Loading…
2 of 7 tasks
@IAlibay
8
[DNM] test to see if new numba solver works in openfe
#1843 opened Feb 12, 2026 by mikemhenry Contributor • Draft
7 tasks
@mikemhenry
6
feat: exorcist worker
#1833 opened Feb 7, 2026 by ethanholz Collaborator Loading…
1 of 7 tasks
@atravitz
6
ci: run slow tests separately
#1827 opened Feb 4, 2026 by atravitz Contributor • Draft
7 tasks
3
add optional deps handling and testing
#1826 opened Feb 4, 2026 by atravitz Contributor • Draft
7 tasks
2
[WIP] address warnings in test suite
#1816 opened Jan 29, 2026 by atravitz Contributor • Draft
7 tasks
2
[WIP] CLI: refactor to use QuickrunResult dataclass
#1789 opened Jan 14, 2026 by atravitz Contributor • Draft
7 tasks
@atravitz
2
[WIP] Net charge support in ABFEs
#1614 opened Oct 23, 2025 by IAlibay Member Loading…
2 tasks
1
8
[WIP] add contributing guidelines
#1580 opened Oct 14, 2025 by atravitz Contributor • Draft
1 of 2 tasks
@atravitz
20
move network plotting to konnektor priority:medium
#1522 opened Sep 18, 2025 by atravitz Contributor • Draft
1 of 2 tasks
1.12.0
@atravitz
3
add cuda pin to conda lock generation
#1496 opened Sep 3, 2025 by atravitz Contributor • Draft
2 tasks
@mikemhenry
3
first pass on a QA script
#1306 opened May 27, 2025 by mikemhenry Contributor • Draft
2 tasks
5
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