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Pull requests: OpenFreeEnergy/openfe

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Pull requests list

update cli sections
#2171 opened Aug 21, 2026 by atravitz Contributor Loading…
5 of 8 tasks
1
add CLI for creating a warehouse
#2170 opened Aug 21, 2026 by atravitz Contributor Loading…
3 of 8 tasks
2
remove unused storage classes
#2169 opened Aug 21, 2026 by atravitz Contributor Loading…
4 of 8 tasks
1
add CLI command for gathering results from a warehouse
#2166 opened Aug 20, 2026 by atravitz Contributor • Draft
1 of 8 tasks
1.13.0
2
Let the force field resolve the partial charge assignment
#2152 opened Aug 12, 2026 by jthorton Collaborator Loading…
3 of 8 tasks
1
25
Non-deterministic charge validation
#2132 opened Aug 11, 2026 by jthorton Collaborator Loading…
4 of 8 tasks
1
34
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
add results handling for new worker-based execution
#2114 opened Jul 30, 2026 by atravitz Contributor Loading…
4 of 8 tasks
1
@atravitz
3
Epic: execution improvements
#2113 opened Jul 30, 2026 by atravitz Contributor • Draft
1 of 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
[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
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] 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
[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
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