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Specification of an extensible and portable file format for electronic structure and crystallographic data

Gonze, X.; Almbladh, Carl-Olof LU ; Cucca, A.; Caliste, D.; Freysoldt, C.; Marques, M. A. L.; Olevano, V.; Pouillon, Y. and Verstraete, M. J. (2008) In Computational Materials Science 43(4). p.1056-1065
Abstract
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... (More)
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. (C) 2008 Elsevier B.V. All rights reserved. (Less)
Please use this url to cite or link to this publication:
author
organization
publishing date
type
Contribution to journal
publication status
published
subject
keywords
Wavefunctions datafiles, NetCDF, Density datafiles, datafiles, Crystallographic, Electronic structure, File format standardization
in
Computational Materials Science
volume
43
issue
4
pages
1056 - 1065
publisher
Elsevier
external identifiers
  • wos:000260916900061
  • scopus:52949122890
ISSN
0927-0256
DOI
10.1016/j.commatsci.2008.02.023
language
English
LU publication?
yes
id
31d39ae7-1ef9-462e-81a6-a9dc8f3fc8f9 (old id 1308765)
date added to LUP
2009-03-19 08:49:19
date last changed
2017-01-01 06:10:44
@article{31d39ae7-1ef9-462e-81a6-a9dc8f3fc8f9,
  abstract     = {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. (C) 2008 Elsevier B.V. All rights reserved.},
  author       = {Gonze, X. and Almbladh, Carl-Olof and Cucca, A. and Caliste, D. and Freysoldt, C. and Marques, M. A. L. and Olevano, V. and Pouillon, Y. and Verstraete, M. J.},
  issn         = {0927-0256},
  keyword      = {Wavefunctions datafiles,NetCDF,Density datafiles,datafiles,Crystallographic,Electronic structure,File format standardization},
  language     = {eng},
  number       = {4},
  pages        = {1056--1065},
  publisher    = {Elsevier},
  series       = {Computational Materials Science},
  title        = {Specification of an extensible and portable file format for electronic structure and crystallographic data},
  url          = {http://dx.doi.org/10.1016/j.commatsci.2008.02.023},
  volume       = {43},
  year         = {2008},
}