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Pull requests: OpenFreeEnergy/gufe

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Pull requests list

Test Python 3.14
#796 opened Jun 5, 2026 by mikemhenry Contributor Loading…
2 tasks
@mikemhenry
7
Make sure to save rdkit props when pickling happens
#795 opened Jun 4, 2026 by mikemhenry Contributor Loading…
2 tasks
@mikemhenry
10
[WIP] fixes for pydantic>2.12
#794 opened Jun 2, 2026 by atravitz Contributor • Draft
2 tasks
@atravitz
2
update deprecation warnings
#793 opened Jun 2, 2026 by atravitz Contributor Loading…
2 tasks
v1.12.0
2
move to src layout
#792 opened Jun 2, 2026 by atravitz Contributor Loading…
2 tasks
2
Add metadata attribute to TransformationBase, Transformation, and NonTransformation
#789 opened Apr 24, 2026 by ianmkenney Member Loading…
2 tasks done
1
@ianmkenney
7
Warehouse/fix shared storage
#780 opened Apr 10, 2026 by atravitz Contributor • Draft
2 tasks
1
Epic: context & storage
#753 opened Feb 27, 2026 by atravitz Contributor • Draft
2 tasks
@atravitz
6
[DNM] try to vendor bits of openmm code to drop full openmm dependency
#740 opened Feb 16, 2026 by atravitz Contributor • Draft
2 tasks
1
2
[DNM] add immutability test to mixin
#724 opened Feb 6, 2026 by atravitz Contributor • Draft
2 tasks
3
[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 Contributor • Draft
2 tasks
2
[WIP] Move ligand atom mapper from openfe to gufe
#693 opened Dec 12, 2025 by atravitz Contributor • Draft
2 tasks
@atravitz
2
[WIP] Handle hex36 indices
#663 opened Oct 23, 2025 by hannahbaumann Contributor Loading…
1 of 2 tasks
11
use autosummary templates
#604 opened Aug 21, 2025 by atravitz Contributor • Draft
@atravitz
1
Proposal for adding get_convergence method to ProtocolResult
#599 opened Aug 9, 2025 by dotsdl Member • Draft
2
add test to make sure the charge of a residue matches openmm
#537 opened Apr 24, 2025 by mikemhenry Contributor Loading…
2 tasks
@IAlibay
3
[DNM] Prototype using pablo to load pdb files
#503 opened Mar 7, 2025 by jthorton Contributor Loading…
2 tasks
@jthorton
1
[WIP] - Fe setup structure alchemical network planning
#364 opened Oct 17, 2024 by RiesBen Contributor 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 Contributor Loading… v2.0
2
@RiesBen @atravitz
25
fixes issue #274
#282 opened Feb 1, 2024 by richardjgowers Contributor Loading…
1
Update solventcomponent to encompass all composition properties
#262 opened Dec 27, 2023 by IAlibay Member Loading… v2.0
1
11
[WIP] Use StorageManager in execute_DAG
#258 opened Dec 1, 2023 by dwhswenson Member • Draft
3 of 4 tasks
11
Adding multiMapping plots enhancement New feature or request
#237 opened Sep 15, 2023 by RiesBen Contributor Loading…
1
@jthorton
12
[WIP DNM] Per-Unit Execution
#234 opened Sep 13, 2023 by dwhswenson Member • Draft
@richardjgowers
1
ProTip! no:milestone will show everything without a milestone.