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choderalab / openmmtools Public

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More streamlined context caches usage#547

Merged

ijpulidos merged 6 commits intomainchoderalab/openmmtools:mainfrom 546-streamlined-contextcachechoderalab/openmmtools:546-streamlined-contextcacheCopy head branch name to clipboard

Feb 14, 2022

+117-80

Conversation Commits6 (6)Checks Files changed

Commits

Commits on Feb 11, 2022

Removing context_cache kwargs. Users have to use instance attributes for context caches.
ijpulidos
committed
Tests for new context cache attributes in MultiStateSampler obj.
ijpulidos
committed
Testing context cache accesses to be more than zero, rather than something specific.
ijpulidos
committed
ParallelTemperingSampler now using the instance energy context cache attr for computing energies.
ijpulidos
committed

Commits on Feb 14, 2022

Adding context cache attributes and examples in docstring.
ijpulidos
committed
Updating changelog.
ijpulidos
committed

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