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Pull requests: OpenFreeEnergy/gufe

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Pull requests list

add test to make sure the charge of a residue matches openmm
#537 opened Apr 24, 2025 by mikemhenry Loading…
2 tasks
1
Move JSON (de)serialization to the serialization subpackage
#532 opened Apr 20, 2025 by ianmkenney Loading…
2 tasks done
Release 1.6
1
8
Included concepts and extensible points docs
#530 opened Apr 18, 2025 by dotsdl Loading…
1
1
[DNM] Prototype using pablo to load pdb files
#503 opened Mar 7, 2025 by jthorton Loading…
2 tasks
@jthorton
1
Update vendored files to match OpenMM 8.2.0 behavior when reading formal chages
#493 opened Mar 3, 2025 by LilDojd • Draft
2 tasks done
1
@jthorton
9
Add name sanitization
#480 opened Feb 12, 2025 by jthorton Loading…
2 tasks done
1
19
Add explicit solvent component
#453 opened Jan 9, 2025 by atravitz Loading…
2 tasks
1
@jthorton @atravitz
1
[WIP] - Fe setup structure alchemical network planning
#364 opened Oct 17, 2024 by RiesBen Loading…
1
gufe: Network Planning Stage - make this part ready for new methods. enhancement New feature or request
#346 opened Sep 11, 2024 by RiesBen Loading… Release 2.0
2
@RiesBen @atravitz
25
fixes issue #274
#282 opened Feb 1, 2024 by richardjgowers Loading…
1
Update solventcomponent to encompass all composition properties
#262 opened Dec 27, 2023 by IAlibay Loading… Release 2.0
1
11
[WIP] Use StorageManager in execute_DAG
#258 opened Dec 1, 2023 by dwhswenson • Draft
3 of 4 tasks
11
Adding multiMapping plots enhancement New feature or request
#237 opened Sep 15, 2023 by RiesBen Loading…
1
@jthorton
12
[WIP DNM] Per-Unit Execution
#234 opened Sep 13, 2023 by dwhswenson • Draft
@richardjgowers
1
PathLike wrapper/cache for ExternalStorage
#186 opened Apr 26, 2023 by dwhswenson Loading…
5 of 7 tasks
44
[WIP] Use PDBInf
#135 opened Feb 22, 2023 by richardjgowers Loading…
1
WIP: Protocol.validate API point
#134 opened Feb 22, 2023 by richardjgowers Loading…
4
ProTip! Exclude everything labeled bug with -label:bug.