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Pull requests: OpenFreeEnergy/gufe

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Pull requests list

Run pyupgrade --py311-plus since python 3.11 is the min
#771 opened Mar 26, 2026 by mikemhenry Loading…
2 tasks
4
Epic: warehouse
#753 opened Feb 27, 2026 by atravitz • Draft
2 tasks
@atravitz
2
Epic: Viz Migration
#748 opened Feb 24, 2026 by mikemhenry • Draft
2 tasks
@mikemhenry @atravitz
2
[DNM] try to vendor bits of openmm code to drop full openmm dependency
#740 opened Feb 16, 2026 by atravitz • Draft
2 tasks
1
2
[DNM] add immutability test to mixin
#724 opened Feb 6, 2026 by atravitz • Draft
2 tasks
3
Update file handling POSIX error
#719 opened Jan 28, 2026 by jaclark5 • Draft
1 of 2 tasks
7
[dnm] modifications needed restoring runs and showing compound SMILES
#717 opened Jan 26, 2026 by jandom • Draft
1 of 2 tasks
1
[DNM] typing exploration
#694 opened Dec 18, 2025 by atravitz • Draft
2 tasks
2
[WIP] Move ligand atom mapper from openfe to gufe
#693 opened Dec 12, 2025 by atravitz • Draft
2 tasks
@atravitz
2
[WIP] Handle hex36 indices
#663 opened Oct 23, 2025 by hannahbaumann Loading…
1 of 2 tasks
10
use autosummary templates
#604 opened Aug 21, 2025 by atravitz • Draft
@atravitz
1
Proposal for adding get_convergence method to ProtocolResult
#599 opened Aug 9, 2025 by dotsdl • Draft
2
add test to make sure the charge of a residue matches openmm
#537 opened Apr 24, 2025 by mikemhenry Loading…
2 tasks
@IAlibay
3
[DNM] Prototype using pablo to load pdb files
#503 opened Mar 7, 2025 by jthorton Loading…
2 tasks
@jthorton
1
Add name sanitization
#480 opened Feb 12, 2025 by jthorton Loading…
2 tasks done
1
19
[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
[WIP] Use PDBInf
#135 opened Feb 22, 2023 by richardjgowers Loading…
1
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