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

X. Gonze, C. O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. A.L. Marques, V. Olevano, Y. Pouillon, M. J. Verstraete

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)1056-1065
Number of pages10
JournalComputational Materials Science
Volume43
Issue number4
DOIs
Publication statusPublished - Oct 2008
Externally publishedYes

Keywords

  • Crystallographic datafiles
  • Density datafiles
  • Electronic structure
  • File format standardization
  • NetCDF
  • Wavefunctions datafiles

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