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Sharing electronic structure and crystallographic data with ETSF_IO

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posted on 22.07.2019 by D. Caliste, Y. Pouillon, M.J. Verstraete, V. Olevano, X. Gonze
This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) 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 Fort... Title of program: ETSF_IO Catalogue Id: AEBG_v1_0 Nature of problem Store and exchange electronic structure data and crystallographic data independently of the computational platform, language and generating software. Versions of this program held in the CPC repository in Mendeley Data AEBG_v1_0; ETSF_IO; 10.1016/j.cpc.2008.05.007