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82 Open 143 Closed
82 Open 143 Closed
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Issues list

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
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
@ianmkenney
Pull components we rely on from openff-models into gufe
#397 opened Nov 12, 2024 by dotsdl Release 1.3
@dotsdl
2
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
@atravitz
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 1.3
1
@jthorton
2
Add deprecation warning to Transformation.dump and Transformation.load
#375 opened Oct 29, 2024 by dotsdl Release 1.3
@dotsdl
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
@ianmkenney
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
Set Python and core package support policy in line with SPEC 0? ecosystem-standards question Further information is requested
#351 opened Oct 3, 2024 by dotsdl Release 2.0.0
1
Add Github Action for pushing sdist, wheel on new release to PyPI
#350 opened Oct 2, 2024 by dotsdl
@dotsdl
4
Create standard approach to capturing STDOUT and STDERR emitted by ProtocolDAGs on execution enhancement New feature or request
#345 opened Sep 11, 2024 by dotsdl Release 1.3
@dotsdl
1
modify_dependencies does not recursively deserialize gufetokenizables module-tokenization
#343 opened Sep 7, 2024 by IAlibay Release 1.3
@atravitz
3
Adjust Gufe Abstractness in order to enable more protocols then RBFE with SmallMoleculeComponents
#342 opened Aug 27, 2024 by RiesBen
1
@dotsdl
3
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