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Release v0.1.3

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@dotsdl dotsdl released this 30 Jun 03:58
· 449 commits to main since this release
d4d2675

This release focused on bugfixes and user-facing features and performance improvements in the AlchemiscaleClient. In particular, it added:

  • visual feedback for method calls that push or retrieve large data structures
  • asyncio-based result retrieval
  • LRU caching where appropriate to methods that retrieve large data structures, allowing for fast repeated calls for the same objects
  • bulk API points for methods that get or set properties of many individual objects, allowing efficient batching and fast execution
  • Task status methods at the scope and network levels
  • fast accessor methods for related components, such as get_transformation_tasks, get_chemicalsystem_networks, get_network_transformations, etc.

Mismatches in the gufe key of an object between the client and the server should also no longer lock users out of their data, using the accessor methods mentioned above.

What's Changed

  • Update deployment envs with openfe=0.7.4, gufe=0.7.3 by @dotsdl in #135
  • Use pyproject.toml by @mikemhenry in #141
  • Add AlchemiscaleClient API points for simpler status, result retrieval by @dotsdl in #143
  • AlchemiscalClient async+bulk for results, other methods; add request, response compression for large objects by @dotsdl in #150
  • AlchemiscaleClient LRU caching by @dotsdl in #155
  • Updated dependencies in conda envs, both testing and deployment by @dotsdl in #152

Full Changelog: v0.1.2...v0.1.3