Sharing electronic structure and crystallographic data with ETSF_IO

نویسندگان

  • Damien Caliste
  • Yann Pouillon
  • Matthieu J. Verstraete
  • V. Olevano
  • Xavier Gonze
چکیده

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. PACS: 70; 71.15.Mb; 78

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عنوان ژورنال:
  • Computer Physics Communications

دوره 179  شماره 

صفحات  -

تاریخ انتشار 2008