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Issues list

pre-commit inconsistent between local and remote execution
#430 opened Nov 26, 2024 by ianmkenney
Articulate vision for desired developer documentation state @dotsdl
#429 opened Nov 26, 2024 by dotsdl
@dotsdl
Articulate vision for desired developer documentation state @ianmkenney
#428 opened Nov 26, 2024 by dotsdl
@ianmkenney
Articulate vision for desired developer documentation state @atravitz
#427 opened Nov 26, 2024 by dotsdl
@atravitz
Articulate vision for desired developer documentation state @jthorton
#426 opened Nov 26, 2024 by dotsdl
@jthorton
support macos-13
#425 opened Nov 25, 2024 by atravitz
LigandNetwork and AlchemicalNetwork provenance information enhancement New feature or request
#420 opened Nov 22, 2024 by jthorton Release 2.0.0
3
Add a generic AtomMappingError
#419 opened Nov 22, 2024 by jthorton
Squash PRs into main
#417 opened Nov 20, 2024 by mikemhenry
5
Add Protocol.validate method that takes same inputs as create; add a passthrough in Transformation
#412 opened Nov 19, 2024 by dotsdl
1
Add explicit mechanism for Protocol logging, usable by Protocol authors to ensure their logs get captured by a running executor
#411 opened Nov 19, 2024 by dotsdl
PDBFile vendor no longer matches behaviour of OpenMM 8.2
#410 opened Nov 18, 2024 by IAlibay
SmallMoleculeComponent round trip does not save atom hybridization
#407 opened Nov 14, 2024 by jthorton Release 1.2
1
@jthorton
2
Enforce Protocol settings at instantiation
#405 opened Nov 13, 2024 by ianmkenney Release 1.3
Pull components we rely on from openff-models into gufe
#397 opened Nov 12, 2024 by dotsdl Release 1.3
1
Add special Exception subclass that won't be caught by ProtocolUnit.execute enhancement New feature or request module-protocols
#392 opened Nov 12, 2024 by dotsdl Release 1.3
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
Have custom errors specific for protocols
#385 opened Nov 5, 2024 by ijpulidos Release 1.2
@jthorton
2
Add deprecation warning to Transformation.dump and Transformation.load
#375 opened Oct 29, 2024 by dotsdl Release 1.3
Review the Settings class and its defaults
#373 opened Oct 25, 2024 by IAlibay Release 2.0.0
Add support for msgpack-based serialization of GufeTokenizables
#372 opened Oct 25, 2024 by dotsdl Release 1.3
LigandNetwork unique molecule checks enhancement New feature or request
#371 opened Oct 25, 2024 by jthorton
3
test with interchange v0.4 priority:medium
#370 opened Oct 24, 2024 by atravitz
Settings aren't gufe key stable with the AHFE protocol
#366 opened Oct 22, 2024 by IAlibay
1
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