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Pull requests: OpenFreeEnergy/openfe

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Pull requests list

Mark espaloma test as xfail for issue #1940
#1941 opened Apr 16, 2026 by IAlibay Member Loading…
1 of 7 tasks
3
Add Analysis unit for Septop
#1937 opened Apr 15, 2026 by IAlibay Member • Draft
1 of 7 tasks
1
1
User guide updates membrane
#1933 opened Apr 9, 2026 by hannahbaumann Contributor Loading…
4 of 11 tasks
1.11.0
15
Septop move files
#1932 opened Apr 8, 2026 by IAlibay Member Loading…
1 of 7 tasks
1.11.0
1
5
Only warn if forces mismatch in hash check
#1914 opened Apr 3, 2026 by IAlibay Member Loading…
5 of 7 tasks
1
6
[WIP] membrane CLI prototype
#1896 opened Mar 24, 2026 by atravitz Contributor • Draft
7 tasks
Plain MD restart support
#1884 opened Mar 23, 2026 by jthorton Collaborator Loading…
7 tasks
1
@jthorton
19
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
@hannahbaumann
4
[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
Membrane support
#1561 opened Oct 9, 2025 by hannahbaumann Contributor Loading…
9 tasks done
1
@IAlibay
194
move network plotting to konnektor priority:medium
#1522 opened Sep 18, 2025 by atravitz Contributor • Draft
1 of 2 tasks
1.11.0
@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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