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The Open Knowledgebase of Interatomic Models (OpenKIM) project is a frameworkintended to facilitate access to standardized implementations of interatomicmodels for molecular simulations along with computational protocols to evaluatethem. These protocols includes tests to compute materials properties predictedby models and verification checks to assess their coding integrity. Whilehousing this content in a unified, publicly available environment constitutes amajor step forward for the molecular modeling community, it further presentsthe opportunity to understand the range of validity of interatomic models andtheir suitability for specific target applications. To this end, OpenKIMincludes a computational pipeline that runs tests and verification checks usingall available interatomic models contained within the OpenKIM Repository athttps://openkim.org. The OpenKIM Processing Pipeline is built on a set ofDocker images hosted on distributed, heterogeneous hardware and utilizesopen-source software to automatically run test-model and verificationcheck-model pairs and resolve dependencies between them. The design philosophyand implementation choices made in the development of the pipeline arediscussed as well as an example of its application to interatomic modelselection.

The OpenKIM Processing Pipeline: A Cloud-Based Automatic Materials Property Computation Engine