A distributed approach to verification and validation of electronic structure simulation data using ESTEST Original Research Article

We present a Verification and Validation (V&V) approach for electronic structure computations based on a network of distributed servers running the ESTEST (Electronic Structure TEST) software. This network-based infrastructure enables remote verification, validation, comparison and sharing of electronic structure data obtained with different simulation codes. The implementation and configuration of the distributed framework is described. ESTEST features are enhanced by server communication and data sharing, minimizing the duplication of effort by separate research groups. We discuss challenges that arise from the use of a distributed network of ESTEST servers and outline possible solutions. A community web portal called ESTEST Discovery is introduced for the purpose of facilitating the collection and annotation of contents from multiple ESTEST servers. We describe examples of use of the framework using two currently running servers at the University of California Davis and at the Centre Européen de Calcul Atomique et Moléculaire (CECAM).