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Pull requests: OpenFreeEnergy/openfe

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Pull requests list

User supplied restraints SepTop protocol
#2128 opened Aug 7, 2026 by hannahbaumann Contributor Loading…
2 of 8 tasks
@IAlibay
3
Add HIP support
#2127 opened Aug 6, 2026 by IAlibay Member • Draft
1 of 8 tasks
1
gufe type checking
#2126 opened Aug 6, 2026 by atravitz Contributor • Draft
8 tasks
@atravitz
2
Require at least 3 mapped heavy atoms in the Hybrid Topology protocol
#2122 opened Aug 4, 2026 by jthorton Collaborator Loading…
4 of 8 tasks
1
9
Check for bond breaks in Hybrid Topology validation
#2121 opened Aug 4, 2026 by jthorton Collaborator Loading…
5 of 8 tasks
@jthorton
8
Modify residue names of ligands and cofactors in the SepTop and ABFE protocols
#2118 opened Aug 3, 2026 by hannahbaumann Contributor Loading…
8 tasks
@IAlibay
8
add results handling for new worker-based execution
#2114 opened Jul 30, 2026 by atravitz Contributor • 2/2 • Draft
2 of 8 tasks
1
@atravitz
1
Epic: execution improvements
#2113 opened Jul 30, 2026 by atravitz Contributor • 1/2 • Draft
8 tasks
@atravitz
2
Multi-leg HybridTop Protocols
#2093 opened Jul 24, 2026 by IAlibay Member • Draft
1 of 8 tasks
@IAlibay
4
Change epsilon to 0.0 for state B water hydrogens in net charge hybri…
#2092 opened Jul 24, 2026 by IAlibay Member • Draft
8 tasks
3
support gzipped json files
#2091 opened Jul 22, 2026 by atravitz Contributor • Draft
8 tasks
@atravitz
1
exorcist user-facing docs
#2076 opened Jul 14, 2026 by atravitz Contributor • Draft
8 tasks
1
@atravitz
17
Fix forward/reverse convergence analysis: slice by time, not by replica
#2059 opened Jul 1, 2026 by aqemia-benedict-tan Contributor • Draft
3 of 5 tasks
@IAlibay
Move structural analysis methods to child classes in SepTop Protocol
#2049 opened Jun 29, 2026 by IAlibay Member • Draft
1 of 7 tasks
1
1
[WIP] SepTop Boresch solvent prototype
#2028 opened Jun 19, 2026 by hannahbaumann Contributor • Draft
7 tasks
@hannahbaumann
1
Adding net charge support for ABFEs
#2022 opened Jun 17, 2026 by IAlibay Member • Draft
1 of 11 tasks
1
@IAlibay
4
Support SmallMoleculeComponents as host in ABFE Protocol
#2020 opened Jun 17, 2026 by IAlibay Member Loading…
1 of 7 tasks
1
@IAlibay
3
Enable user defn boresch restraints in ABFE Protocol
#2019 opened Jun 16, 2026 by IAlibay Member Loading…
2 of 7 tasks
1
@IAlibay @hannahbaumann
21
Net charge abfe -fix alchemical ion selection heuristic
#1992 opened Jun 11, 2026 by aqemia-benedict-tan Contributor • Draft
1 task done
warehouse: docs
#1988 opened Jun 5, 2026 by atravitz Contributor • Draft
3 of 7 tasks
1
@atravitz
16
DNM: testing pint
#1983 opened May 29, 2026 by atravitz Contributor • Draft
7 tasks
@atravitz
2
[DNM] test to see if new numba solver works in openfe
#1843 opened Feb 12, 2026 by mikemhenry Contributor • Draft
7 tasks
@mikemhenry
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
@atravitz
2
[WIP] address warnings in test suite
#1816 opened Jan 29, 2026 by atravitz Contributor • Draft
7 tasks
2
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