Release v0.3.0

[dotsdl]

This release focused on improving users' ability to influence compute effort allocation on their Tasks, as well as enabling support for large AlchemicalNetworks. This includes:

• the ability to set and get Task priority, set and get AlchemicalNetwork weight relative to others, and set and get actioned Task weights. These give users several levers of control for getting results of greater interest more quickly. Big thanks to @ianmkenney for working on these pieces in detail.
• vast improvement to AlchemicalNetwork submission and AlchemicalNetwork, Transformation, and ChemicalSystem retrieval through smarter serialization via use of keyed dicts, thanks to work by @ianmkenney and @dotsdl to solve alchemiscale#216:
  • users should see very fast submission times compared to previously, even on relatively slow internet connections
  • "large" networks (>1000 chemical systems) should be ingestible without issue

What's Changed

• Set minimum for openmmforcefields version in conda envs to 0.12.0 by @dotsdl in Set minimum for openmmforcefields version in conda envs to 0.12.0 #193
• Fixing broken CI due to lomap import failures by @dotsdl in Fixing broken CI due to lomap import failures #196
• Update prod envs to use gufe 0.9.5, openfe 0.14.0 by @dotsdl in Update prod envs to use gufe 0.9.5, openfe 0.14.0 #197
• Make test env use latest release of openfe and gufe instead of main by @dotsdl in Make test env use latest release of openfe and gufe instead of main #203
• Add the visualize kwarg to the create_network method by @ianmkenney in Add the visualize kwarg to the create_network method #207
• Add ability to sort ScopedKeys by @dotsdl in Add ability to sort ScopedKeys #199
• Remove return_gufe kwarg from AlchemiscaleClient.query_networks by @ianmkenney in Remove return_gufe kwarg from AlchemiscaleClient.query_networks #206
• Add client/API getter and setter methods for network weights by @ianmkenney in Add client/API getter and setter methods for network weights #212
• Add weight kwarg to AlchemiscaleClient.action_tasks method by @ianmkenney in Add weight kwarg to AlchemiscaleClient.action_tasks method #209
• Add getters and setters for Task priority in AlchemiscaleClient by @ianmkenney in Add getters and setters for Task priority in AlchemiscaleClient #213
• Add get_network_actioned_tasks and get_task_actioned_networks to AlchemicaleClient by @ianmkenney in Add get_network_actioned_tasks and get_task_actioned_networks to AlchemicaleClient #214
• Network representation optimizations for JSON encoding by @ianmkenney in Network representation optimizations for JSON encoding #217
• Optimization to gufe_to_digraph to avoid repeated traversals, calls to GufeTokenizable.to_shallow_dict by @dotsdl in Optimization to gufe_to_digraph to avoid repeated traversals, calls to GufeTokenizable.to_shallow_dict #219
• Added docs on getting and setting AlchemicalNetwork weights, Task actioned weights, and Task priorities by @dotsdl in Added docs on getting and setting AlchemicalNetwork weights, Task actioned weights, and Task priorities #223
• Attempting to fix seemingly random failures on CI by @dotsdl in Attempting to fix seemingly random failures on CI #224
• Adding KeyedChain class by @ianmkenney in Adding KeyedChain class #227
• QA tests for impending 0.3.0 release by @dotsdl in QA tests for impending 0.3.0 release #226

Full Changelog: v0.2.1...v0.3.0

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This discussion was created from the release Release v0.3.0.