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Sharing electronic structure and crystallographic data with ETSF_IO

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  • Sharing electronic structure and crystallographic data with ETSF_IO
Author
D. Caliste
Y Pouillon
M. Verstraete
Olevano V
X Gonze
Keywords
NetCDF
ETSF
Electronic structure
Crystallographic data
paper
Abstract

We present a library of routines whose main goal is to read and write exchangeable files (NetCDF file format) storing electronic structure and crystallographic information. It is based on the specification agreed inside the European Theoretical Spectroscopy Facility (ETSF). Accordingly, this library is nicknamed ETSF\.IO. The purpose of this article is to give both an overview of the ETSF\.IO library and a closer look at its usage. ETSF\.IO is designed to be robust and easy to use, close to Fortran read and write routines. To facilitate its adoption, a complete documentation of the input and output arguments of the routines is available in the package, as well as six tutorials explaining in detail various possible uses of the library routines.

Year of Publication
2008
Journal
COMPUTER PHYSICS COMMUNICATIONS
Volume
179
Number of Pages
748-758
Date Published
NOV 15
URL
http://dx.doi.org/10.1016/j.cpc.2008.05.007
DOI
10.1016/j.cpc.2008.05.007
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