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Pull requests: OpenFreeEnergy/openfe

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Pull requests list

Switch repeat id assignment from leg to repeat in AFE Protocols
#1948 opened Apr 20, 2026 by IAlibay Member Loading…
5 of 7 tasks
1.11.0
3
remove perses atommapper and scorer
#1943 opened Apr 16, 2026 by atravitz Contributor • Draft
7 tasks
1
2
membrane CLI support
#1896 opened Mar 24, 2026 by atravitz Contributor Loading…
7 tasks
1.11.0
@hannahbaumann
18
Plain MD restart support
#1884 opened Mar 23, 2026 by jthorton Collaborator Loading…
2 of 7 tasks
1.11.0
1
@jthorton
55
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
Fix 1-4 interpolation for core-dummy interactions
#1856 opened Feb 23, 2026 by jthorton Collaborator Loading…
2 of 7 tasks
1.11.0
@IAlibay @hannahbaumann
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
5
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] feat: quickrun with warehouse
#1824 opened Feb 3, 2026 by ethanholz Collaborator • Draft
1 of 7 tasks
@atravitz
1
[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
7
[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
Adjust plain MD simulation PDB writing & production step counter
#1302 opened May 26, 2025 by IAlibay Member Loading…
2 tasks done
1
9
Zip test data
#1226 opened Apr 7, 2025 by atravitz Contributor • Draft
1 of 2 tasks
1
@atravitz
2
add air gapped data upload docs
#1156 opened Feb 21, 2025 by atravitz Contributor • Draft
2 tasks
1
3
Trying to speed up CI a little bit priority:medium
#1131 opened Feb 14, 2025 by IAlibay Member Loading…
1 task done
@IAlibay @atravitz
15
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