Distributed Network-Based Verification and Validation of Electronic Structure Computations using ESTEST

ORAL

Abstract

ESTEST is a web-based framework for verification and validation of electronic structure computations [1,2]. It enables automatic comparison and post-processing of simulation data obtained using Abinit, Quantum-Espresso, Siesta, Exciting, Qbox and VASP. We present new features of ESTEST that extend its operation to a distributed network of servers. This capability enables sharing, verification, validation, comparison, and post-processing of simulations across a decentralized network of ESTEST servers hosted by different institutions. Examples of cross-server operations including multiple servers will be demonstrated. \\[4pt] [1] G. Yuan and F. Gygi, Computational Science \& Discovery 3, 015004 (2010) doi:10.1088/1749-4699/3/1/015004G\\[0pt] [2] http://estest.ucdavis.edu

*Supported by NSF OCI 60000572 and DOE SciDAC DE-FC02-06ER25794

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Authors

  • Gary Yuan

    • Graduate Group in Applied Science, University of California Davis, Davis CA 95616

  • Francois Gygi

    • Department of Computer Science, University of California Davis, Davis CA 95616
    • Department of Applied Science and Department of Computer Science, University of California, Davis
    • Department of Computer Science, University of California, Davis