Release v0.7.0

[dotsdl]

This release introduces two major new features:

• a new ComputeManager base class supporting upcoming compute autoscaling implementations across a variety of platforms, such as HPC, Kubernetes, etc.
• Strategist service and user-facing client interface for submitting and monitoring Strategys for automated AlchemicalNetwork computation

It also features performance improvements and bugfixes, namely:

• significantly faster AlchemicalNetwork submission and retrieval via the AlchemiscaleClient
• deprecation fixes for utcnow in Python 3.12 and above
• deprecation fixes for pydantic v2

What's Changed

• Add CHANGELOG via rever by @dotsdl in Add CHANGELOG via rever #400
• Bump gufe to 1.3.0 in test suite by @dotsdl in Bump gufe to 1.3.0 in test suite #386
• Optimize submission of AlchemicalNetwork objects to the statestore by @ianmkenney in Optimize submission of AlchemicalNetwork objects to the statestore #395
• Update all envs to use openfe 1.4.0, gufe 1.3.0 where missing by @dotsdl in Update all envs to use openfe 1.4.0, gufe 1.3.0 where missing #407
• Retrieve a KeyedChain directly from neo4j by @ianmkenney in Retrieve a KeyedChain directly from neo4j #408
• Returned elements of get_transformation_chemicalsystems ordered by ChemicalSystem state by @ianmkenney in Returned elements of get_transformation_chemicalsystems ordered by ChemicalSystem state #402
• Disallow claiming many failures by @ianmkenney in Disallow claiming many failures #411
• Switch docs to furo theme by @dotsdl in Switch docs to furo theme #420
• update for utcnow deprecation by @atravitz in update for utcnow deprecation #418
• Update test env, deployment envs to latest deps by @dotsdl in Update test env, deployment envs to latest deps #430
• migrating to pydantic v2 model_dump by @atravitz in migrating to pydantic v2 model_dump #419
• Autoscaling support in alchemiscale by @ianmkenney in Autoscaling support in alchemiscale #424
• Strategist service initial implementation, with help from Claude Code. by @dotsdl in Strategist service initial implementation, with help from Claude Code. #421
• Manually truncate password at 72 bytes in response to bcrypt v5.0.0 by @ianmkenney in Manually truncate password at 72 bytes in response to bcrypt v5.0.0 #435
• Ensure PEP-639 Support by @mikemhenry in Ensure PEP-639 Support #436
• Updating conda envs in preparation for release v0.7.0 by @dotsdl in Updating conda envs in preparation for release v0.7.0 #437

New Contributors

• @atravitz made their first contribution in update for utcnow deprecation #418

Full Changelog: v0.6.2...v0.7.0

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This discussion was created from the release Release v0.7.0.