ESTEST: A framework for the validation and verification of electronic structure codes

Abstract

We present a framework for the verification and validation (V&V) of electronic structure simulation software. Electronic structure computations involve numerous parameters and approximations that determine their accuracy and reliability. As a large number of simulation data coming from several electronic structure codes are becoming available, the associated V&V process is becoming increasingly complex. We introduce ESTEST as a framework for facilitating the verification and validation of electronic structure computations. ESTEST software enables the V&V, comparison and sharing of simulation data by constructing a unified representation of code outputs, populating and organizing a query database with these representations and interfacing the data through a web service that offers ways to search, view, compare, visualize and post-process the data. We present examples of V&V as well as comparison and analysis from our implementation, and justify the details of each of the innovative features of this software. The present implementation supports electronic structure codes such as Qbox, Quantum Espresso, ABINIT, and the Exciting code. © 2010 IOP Publishing Ltd.