New article on "The OpenKIM processing pipeline: A cloud-based automatic material property computation engine" published in J. Chem. Phys.


A new article titled "The OpenKIM processing pipeline: A cloud-based automatic material property computation engine" by Daniel S. Karls, Matthew Bierbaum, Alex A. Alemi, Ryan S. Elliott, James P. Sethna and Ellad B. Tadmor has been published in an invitation only Special Issue of the Journal of Chemical Physics on "Classical Molecular Dynamics (MD) Simulations: Codes, Algorithms, Force Fields, and Applications." The article describe the design philosophy and implementation details of the OpenKIM Processing Pipeline, which is the computational framework of the OpenKIM system.

From the abstract:

"The Open Knowledgebase of Interatomic Models (OpenKIM) is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simulations along with computational protocols to evaluate them. These protocols include tests to compute material properties predicted by models and verification checks to assess their coding integrity. While housing this content in a unified, publicly available environment constitutes a major step forward for the molecular modeling community, it further presents the opportunity to understand the range of validity of interatomic models and their suitability for specific target applications. To this end, OpenKIM includes a computational pipeline that runs tests and verification checks using all available interatomic models contained within the OpenKIM Repository at The OpenKIM Processing Pipeline is built on a set of Docker images hosted on distributed, heterogeneous hardware and utilizes open-source software to automatically run test–model and verification check–model pairs and resolve dependencies between them. The design philosophy and implementation choices made in the development of the pipeline are discussed as well as an example of its application to interatomic model selection."

The full article is available here.