TY - JOUR
KW - NetCDF
KW - ETSF
KW - Electronic structure
KW - Crystallographic data
KW - paper
AU - D. Caliste
AU - Y Pouillon
AU - M. Verstraete
AU - Olevano V
AU - X Gonze
AB - 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.
BT - COMPUTER PHYSICS COMMUNICATIONS
DA - NOV 15
DO - 10.1016/j.cpc.2008.05.007
M1 - 10
N2 - 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.
PB - ELSEVIER SCIENCE BV
PY - 2008
SP - 748
EP - 758
T2 - COMPUTER PHYSICS COMMUNICATIONS
TI - Sharing electronic structure and crystallographic data with ETSF_IO
UR - http://dx.doi.org/10.1016/j.cpc.2008.05.007
VL - 179
ER -