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Sharing electronic structure and crystallographic data with ETSF_IO

机译:与ETSF_IO共享电子结构和晶体学数据

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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.
机译:我们提供了一个例程库,其主要目标是读写存储电子结构和晶体学信息的可交换文件(NetCDF文件格式)。它基于欧洲理论光谱学设施(ETSF)内部商定的规范。因此,该库被昵称为ETSF_IO。本文的目的是对ETSF_IO库进行概述,并更仔细地了解其用法。 ETSF_IO设计为健壮且易于使用,接近于Fortran读写例程。为了便于采用,软件包中提供了例程的输入和输出参数的完整文档,以及六本教程详细解释了库例程的各种可能用法。

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