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Introduction
ESTEST is a framework developed to facilitate the verification and comparison of electronic structure codes such as Qbox, Quantum Espresso, Abinit and Exciting. These community codes are developed by disparate teams and institutions but compute some of the same fundamental physical quantities. Quantitative and qualitative comparisons between these different implementations impart a degree of certainty to new calculations (as compared to established results) against human and machine errors. Additionally, a group of related calculations may be evaluated based on their agreement with each other and their common physical foundation. An individual researcher then, may gain confidence through such a presentation of peer-reviewed information, and the access to that knowledge becomes a tool useful to the community.
Technical Implementation
ESTEST is developed in Linux using many cross-platform technologies including Python, Apache HTTPD, XML, Xquery, and Javascript. A more detailed description is given on the ESTEST web site.Future Work
ESTEST is under active development. Groups and individuals are welcome to test this framework with their own distribution and in particular translate their own electronic structure code results. This distributed model of having many sites running a local ESTEST server and producing their own expert data raises questions on how to synchronize and share data between these sources.
Contact Information
Gary Yuan [ gmyuan@ucdavis.edu ]
Francois Gygi [ fgygi at ucdavis dot edu ]