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Pull requests: OpenFreeEnergy/openfe

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Pull requests list

epic: warehouse
#1864 opened Mar 5, 2026 by atravitz • Draft
7 tasks
2
[WIP/DNM] Use DummyContextCache for SepTop for speedup of long range correction calculation
#1863 opened Mar 5, 2026 by hannahbaumann Loading…
1 of 7 tasks
1
update abfe test data
#1862 opened Mar 5, 2026 by atravitz Loading…
3 of 7 tasks
1
8
[DNM] debug ligand network roundtripping
#1861 opened Mar 4, 2026 by atravitz • Draft
7 tasks
3
Speed up HTF creation
#1858 opened Feb 25, 2026 by jthorton Loading…
2 of 7 tasks
7
Fix 1-4 interpolation for core-dummy interactions
#1856 opened Feb 23, 2026 by jthorton Loading…
2 of 7 tasks
@hannahbaumann
4
[WIP] Modify quickrun to allow resuming
#1848 opened Feb 16, 2026 by IAlibay Loading…
1 of 7 tasks
1.10.0
@atravitz
5
[DNM] test to see if new numba solver works in openfe
#1843 opened Feb 12, 2026 by mikemhenry • Draft
7 tasks
@mikemhenry
6
feat: exorcist worker
#1833 opened Feb 7, 2026 by ethanholz Loading…
1 of 7 tasks
@atravitz
5
ci: run slow tests separately
#1827 opened Feb 4, 2026 by atravitz • Draft
7 tasks
3
add optional deps handling and testing
#1826 opened Feb 4, 2026 by atravitz • Draft
7 tasks
2
[WIP] feat: quickrun with warehouse
#1824 opened Feb 3, 2026 by ethanholz • Draft
1 of 7 tasks
1
[WIP] address warnings in test suite
#1816 opened Jan 29, 2026 by atravitz • Draft
7 tasks
2
Add resuming support in AFE Protocols
#1808 opened Jan 22, 2026 by IAlibay • Draft
1 of 7 tasks
1
2
[WIP] CLI: refactor to use QuickrunResult dataclass
#1789 opened Jan 14, 2026 by atravitz • Draft
7 tasks
2
Add resume support to HybridTop simulation unit
#1774 opened Jan 3, 2026 by IAlibay Loading…
3 of 7 tasks
1
26
[WIP] Net charge support in ABFEs
#1614 opened Oct 23, 2025 by IAlibay Loading…
2 tasks
1
7
[WIP] add contributing guidelines
#1580 opened Oct 14, 2025 by atravitz • Draft
1 of 2 tasks
@atravitz
20
Membrane support
#1561 opened Oct 9, 2025 by hannahbaumann Loading…
9 tasks done
1
@IAlibay @jthorton
120
move network plotting to konnektor priority:medium
#1522 opened Sep 18, 2025 by atravitz • Draft
1 of 2 tasks
1.10.0
3
add cuda pin to conda lock generation
#1496 opened Sep 3, 2025 by atravitz • Draft
2 tasks
@mikemhenry
3
first pass on a QA script
#1306 opened May 27, 2025 by mikemhenry • Draft
2 tasks
5
Adjust plain MD simulation PDB writing & production step counter
#1302 opened May 26, 2025 by IAlibay Loading…
2 tasks done
1
9
Zip test data
#1226 opened Apr 7, 2025 by atravitz • Draft
1 of 2 tasks
1
@atravitz
2
add air gapped data upload docs
#1156 opened Feb 21, 2025 by atravitz • Draft
2 tasks
1
3
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