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Home Search Quick Search Advanced Fulltext Browse Collections Persons My eDoc Session History Login Name: Password: Documentation Help Support Wiki Direct access to document ID:	Institute: Fritz-Haber-Institut     Collection: Theory     Display Documents   history 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. Language: English Date of Publication (YYYY-MM-DD): 2008-04-22 Title of Journal: Computational Materials Science Journal Abbrev.: Comp. Mat. Sci. Volume: 43 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 Affiliations: Fritz-Haber-Institut/Theory 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 Identifiers: DOI:10.1016/j.commatsci.2008.02.023 URL:http://www.sciencedirect.com/science?_ob=ArticleUR... [only subscriber] Full Text: You have privileges to view the following file(s): 0805.0192.pdf  [521,00 Kb] [Comment:arXiv:0805.0192v1]     The scope and number of records on eDoc is subject to the collection policies defined by each institute - see "info" button in the collection browse view.