Atomsk: A tool for manipulating and converting atomic data files

Published: 01-01-2015| Version 1 | DOI: 10.17632/d42s69bccz.1
Pierre Hirel


This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present a libre, Open Source command-line program named Atomsk, that aims at creating and manipulating atomic systems for the purposes of ab initio calculations, classical atomistic calculations, and visualization, in the areas of computational physics and chemistry. The program can run on GNU/Linux, Apple Mac OS X, and Microsoft Windows platforms. Many file formats are supported, allowing for easy conversion of atomic configuration files. The command-line options allow to construct superc... Title of program: Atomsk Catalogue Id: AEXM_v1_0 Nature of problem Atomistic simulations require the generation of atomic data files. Few software are available to construct atomic systems containing dislocations, especially in anisotropic media. Versions of this program held in the CPC repository in Mendeley Data AEXM_v1_0; Atomsk; 10.1016/j.cpc.2015.07.012