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

TL;DR

The paper introduces a cloud-based automated pipeline within the OpenKIM project that runs tests and verification checks on interatomic models to evaluate their validity and suitability for molecular simulations.

Contribution

It presents the design and implementation of an automated, Docker-based computational pipeline for testing and verifying interatomic models in a unified environment.

Findings

Automated pipeline successfully runs tests on all models in OpenKIM.

Facilitates understanding of model validity and application scope.

Example demonstrates effective model selection process.

Abstract

The Open Knowledgebase of Interatomic Models (OpenKIM) project 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 includes tests to compute materials 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 https://openkim.org. 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.