v0.3
Pre-release
Pre-release
Project Fedex release.
What's Changed
- Add initial implementations of Transformation, AlchemicalNetwork, Protocol; stubs for Executor components by @dotsdl in #13
- Fix coveragerc ellipsis exclusion by @dwhswenson in #28
- to_dict on unitted quantities should use to_tuple by @dwhswenson in #31
- Change ion defaults by @dwhswenson in #32
- Raw data storage by @dwhswenson in #21
- added Failure result by @richardjgowers in #25
- Reorganized component modules within a submodule of their own by @dotsdl in #41
- Solvent: make concentration always a unit, even if 0.0M by @richardjgowers in #40
- to_dict serialization of SmallMoleculeComponent by @richardjgowers in #43
- remove python 3.8 CI by @richardjgowers in #44
- Serialization and tokenization via GufeTokenizable by @dotsdl in #39
- rename base to tokenize_base by @richardjgowers in #47
- DAGs now constructed using ProtocolUnit inputs; inputs can be mapped into keyword arguments of
ProtocolUnit._execute
by @dotsdl in #36 - update for offtk 0.11 by @richardjgowers in #53
- Added tokenization, serialization methods for AlchemicalNetwork, Transformation by @dotsdl in #55
- Raise NotImplementedError in abstract classmethods by @dwhswenson in #58
- Old offtk by @richardjgowers in #59
- Use the gufe key for DAG name, not hash by @dwhswenson in #61
- Protein serialization by @dwhswenson in #45
- Use clear names openff-toolkit versions in CI by @dwhswenson in #65
- Small fix to typing of TOKENIZABLE_REGISTRY by @dotsdl in #67
- Add init.py to vendor/ by @dwhswenson in #75
- Add test for roundtrip with cleared registry by @dwhswenson in #69
- Add GufeTokenizableTestsMixin to TestTransformation by @dwhswenson in #74
- Protein rework by @richardjgowers in #77
- Performance improvements to tokenization, deterministic sorting by @dotsdl in #76
- added ABCs for AtomMapping behaviour by @richardjgowers in #35
- Add custom_json from OpenPathSampling / SimStore by @dwhswenson in #68
- Add tokenization to top namespace by @richardjgowers in #80
Full Changelog: v0.2...v0.3