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  1. ESTEST: a framework for the validation and verification of electronic structure codes
  2. A distributed approach to verification and validation of electronic structure simulation data using ESTEST

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Project summary

ESTEST (es-test) is a framework to facilitate the verification and comparison of Electronic Structure codes like Qbox, Quantum Espresso, Siesta, ABINIT, and The Exciting Code. The ESTEST framework consists of three components:

  1. Automated input/output handling
    • ESTEST searches automatically for input/output file pairs of electronic structure codes in batches through the administrator command line interface or one pair at a time through the web interface.

  2. Translation to unified-representation (UR) XML format
    • Pairs of input/output files located by ESTEST from different electronic structure codes are translated to a unified representation that is a extensible XML format. These UR XML documents form a database of simulations and publications that may be accessed using xquery.
    • The translation format and translation scripts are fully extensible to other electronic structure tools.

  3. Rich web interface
    • The UR XML database is accessible through a web interface allowing anyone to view the documents, make comparisons between simulations, and use data post-processing and visualization methods. In addition, registered users are able to edit the UR XML database with the ability to contribute new simulation data that is translated to and stored as UR XML.

ESTEST is developed at the University of California at Davis, Gygi research group.

Questions and comments may be directed to Team ESTEST

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