ESTEST: A Framework for the Verification and Validation of Electronic Structure Codes

ORAL

Abstract

ESTEST is a verification and validation (V\&V) framework for electronic structure codes that supports Qbox, Quantum Espresso, ABINIT, the Exciting Code and plans support for many more. We discuss various approaches to the electronic structure V\&V problem implemented in ESTEST, that are related to parsing, formats, data management, search, comparison and analyses. Additionally, an early experiment in the distribution of V\&V ESTEST servers among the electronic structure community will be presented. [1] G. Yuan and F. Gygi, Computational Science and Discovery (2010) (in press).

*Supported by NSF-OCI 0749217 and DOE FC02-06ER25777.

Authors

  • Gary Yuan

    • University of California Davis, Davis, CA95616
  • Francois Gygi

    • Department of Applied Science \& Department of Computer Science, University of California, Davis
    • Department of Applied Science and Department of Computer Science, UC Davis
    • University of California Davis, Davis, CA95616
    • Univeristy of California, Davis