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          Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents

ID: 401206.0, Fritz-Haber-Institut / Theory
Specification of an extensible and portable file format for electronic structure and crystallographic data
Authors:Gonze, X.; Almbladh, C.-O.; Cucca, A.; Caliste, D.; Freysoldt, Christoph; Marques, M. A. L.; Olevano, V.; Pouillon, Y.; Verstraete, M. J.
Date of Publication (YYYY-MM-DD):2008-04-22
Title of Journal:Computational Materials Science
Journal Abbrev.:Comp. Mat. Sci.
Issue / Number:4
Start Page:1056
End Page:1065
Review Status:Peer-review
Audience:Experts Only
Abstract / Description:In order to allow different software applications, in constant evolution, to interact and exchange data, flexible file formats are needed. A file format specification for different types of content has been elaborated to allow communication of data for the software developed within the European Network of Excellence "NANOQUANTA", focusing on first-principles calculations of materials and nanosystems. It might be used by other software as well, and is described here in detail. The format relies on the NetCDF binary input/output library, already used in many different scientific communities, that provides flexibility as well as portability across languages and platforms. Thanks to NetCDF, the content can be accessed by keywords, ensuring the file format is extensible and backward compatible.
External Publication Status:published
Document Type:Article
Communicated by:Matthias Scheffler
External Affiliations:European Theoretical Spectroscopy Facility (ETSF), Université Catholique de Louvain, Louvain-la-neuve, Belgium

ETSF, University of Lund, Lund, Sweden

ETSF, LSI, CNRS-CEA, Ecole Polytechnique, Palaiseau, France

ETSF, C.E.A. Grenoble, Grenoble, France

ETSF, Université de Lyon 1, Villeurbanne, France

ETSF, Universidade de Coimbra, Coimbra, Portugal

ETSF, Institut Neel, CNRS and Université Joseph Fourier, Grenoble, France

ETSF, Universidad del Pais Vasco UPV/EHU, Donostia- San Sebastian, Spain

ETSF, University of York, York, United Kingdom
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