Release v0.3.0
This release focused on improving users' ability to influence compute effort allocation on their Task
s, as well as enabling support for large AlchemicalNetwork
s. This includes:
- the ability to set and get
Task
priority
, set and getAlchemicalNetwork
weight
relative to others, and set and get actionedTask
weight
s. 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 andAlchemicalNetwork
,Transformation
, andChemicalSystem
retrieval through smarter serialization via use of keyeddict
s, 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 #193
- Fixing broken CI due to lomap import failures by @dotsdl in #196
- Update prod envs to use gufe 0.9.5, openfe 0.14.0 by @dotsdl in #197
- Make test env use latest release of openfe and gufe instead of
main
by @dotsdl in #203 - Add the
visualize
kwarg to thecreate_network
method by @ianmkenney in #207 - Add ability to sort
ScopedKey
s by @dotsdl in #199 - Remove
return_gufe
kwarg fromAlchemiscaleClient.query_networks
by @ianmkenney in #206 - Add client/API getter and setter methods for network weights by @ianmkenney in #212
- Add
weight
kwarg toAlchemiscaleClient.action_tasks
method by @ianmkenney in #209 - Add getters and setters for Task priority in AlchemiscaleClient by @ianmkenney in #213
- Add
get_network_actioned_tasks
andget_task_actioned_networks
toAlchemicaleClient
by @ianmkenney in #214 - Network representation optimizations for JSON encoding by @ianmkenney in #217
- Optimization to
gufe_to_digraph
to avoid repeated traversals, calls toGufeTokenizable.to_shallow_dict
by @dotsdl in #219 - Added docs on getting and setting AlchemicalNetwork weights, Task actioned weights, and Task priorities by @dotsdl in #223
- Attempting to fix seemingly random failures on CI by @dotsdl in #224
- Adding KeyedChain class by @ianmkenney in #227
- QA tests for impending 0.3.0 release by @dotsdl in #226
Full Changelog: v0.2.1...v0.3.0