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| 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] |
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