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91 Open 146 Closed
91 Open 146 Closed
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Issues list

Store GUFE version information when serializing to/from dictionary
#472 opened Jan 28, 2025 by IAlibay
LigandNetwork node and edge sorting clash on same molecules with different properties
#471 opened Jan 28, 2025 by jthorton
articulate desired outcome for membrane and solvent support @jthorton
#466 opened Jan 22, 2025 by atravitz
@jthorton
articulate desire outcome for membrane and solvent support @hannahbaumann
#465 opened Jan 22, 2025 by atravitz
@hannahbaumann
articulate desired outcome for membrane and solvent support @IAlibay
#464 opened Jan 22, 2025 by atravitz
@IAlibay
Explicit molecule component "to_json" does not have the same behaviour as GufeTokenizable "to_json"
#458 opened Jan 15, 2025 by IAlibay Release 1.3
1
@dotsdl
2
Add Zenodo / citation CFF for gufe
#457 opened Jan 10, 2025 by IAlibay
1
[CI] CONDA CRON FAILURE macos-latest python 3.10
#456 opened Jan 10, 2025 by github-actions bot
[CI] CONDA CRON FAILURE macos-latest python 3.11
#455 opened Jan 10, 2025 by github-actions bot
[CI] CONDA CRON FAILURE macos-latest python 3.12
#454 opened Jan 10, 2025 by github-actions bot
Add ProtocolDAGResult.total_time() convenience method for getting total execution time enhancement New feature or request good first issue Good for newcomers
#450 opened Dec 19, 2024 by dotsdl Release 1.4
remove support for loading uncompressed jsons in v2
#449 opened Dec 17, 2024 by atravitz Release 2.0.0
Add Flake8/autoflake to pre-commit
#448 opened Dec 12, 2024 by jthorton
2
Stable sort edges in network generation bug Something isn't working
#463 opened Dec 6, 2024 by IAlibay Release 1.3
1
@jthorton
1
support macos-13
#425 opened Nov 25, 2024 by atravitz
@mikemhenry @atravitz
LigandNetwork and AlchemicalNetwork provenance information enhancement New feature or request
#420 opened Nov 22, 2024 by jthorton Release 1.3
@jthorton
3
Add Protocol.validate method that takes same inputs as create; add a passthrough in Transformation
#412 opened Nov 19, 2024 by dotsdl Release 1.3
@jthorton
1
Add explicit mechanism for Protocol logging, usable by Protocol authors to ensure their logs get captured by a running executor proposal
#411 opened Nov 19, 2024 by dotsdl Release 1.4
PDBFile vendor no longer matches behaviour of OpenMM 8.2
#410 opened Nov 18, 2024 by IAlibay
Enforce Protocol settings at instantiation
#405 opened Nov 13, 2024 by ianmkenney Release 1.3
1
@ianmkenney
Pull components we rely on from openff-models into gufe
#397 opened Nov 12, 2024 by dotsdl Release 1.3
@dotsdl
4
support querying just unconnected nodes from a LigandNetwork
#391 opened Nov 8, 2024 by atravitz
Add Protocol class attribute supports_extensions, which subclasses must set to indicate whether or not they support extends on Protocol.create module-protocols
#388 opened Nov 7, 2024 by dotsdl Release 2.0.0
Add deprecation warning to Transformation.dump and Transformation.load
#375 opened Oct 29, 2024 by dotsdl Release 1.3
1
@dotsdl
Review the Settings class and its defaults
#373 opened Oct 25, 2024 by IAlibay Release 2.0.0
ProTip! What’s not been updated in a month: updated:<2024-12-28.