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Extensible and portable file format for electronic structure and crystallographic data

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

Ref.: PsiK newsletter, Scientific Highlight of the Month, October (2007)

Abstract: In order to allow software applications to interact and exchange data, le format speci cations are mandatory. Widely agreed file format speci cations are still lacking in the eld of rstprinciples calculations of material properties. One of the (numerous) objectives of the European Network of Excellence NANOQUANTA (that is about to launch the European Theoretical Spectroscopy Facility) is precisely to specify file formats, for the contents that are relevant to the scienti c activity of its constituent nodes. The present article gives an overview of the agreed speci cations, relevant for selected content (crystallographic/density/potential/wavefunctions). The speci cation relies on the NetCDF library, widely used in many different scienti c communities. It is a binary format, that provides complete portability of the files accross languages (C/C++/Fortran/...) and platforms (big/little-endian is irrelevant). The fi les are addressed by content, bringing in the additional advantages of extensibility and automatic backward compatibility. Di erent software applications already implement this speci cation, for which a specifi c I/O library has been developed. It is hoped that it will be implemented in other software projects, or (at least) will be the basis of even better fi le format speci cations.

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