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Atomsk is a command-line program that aims at creating, manipulating, and converting atomic systems, for the purpose of ab initio calculations, classical potential simulations, electron microscopy simulations, or visualization. It supports the file formats used by many programs, among which LAMMPS, VASP, Quantum Espresso, Atomeye, xCrySDen, Dr Probe or JEMS (see the list of supported formats). Additionnaly Atomsk can also perform some simple transformations of atomic positions (thanks to the many options), like creating supercells, cutting crystal planes, applying stress, or inserting dislocations.

Note however that this program is not meant to prepare all files, nor set all simulation parameters, for any particular purpose. In most cases Atomsk will only produce a draft file containing atom positions, and that will need editing before running a simulation.

Quick start

The easiest way to get the code is to download the executable binary for your platform from this page. If you prefer to compile the code yourself, read these detailed instructions.

This program is meant to be simple to use. If you just want to convert a file, specify the file name and the target format:

atomsk <inputfile> <format>

Further examples are provided on this page.

Getting help from the command-line

To display a brief reminder of command-line parameters, type:

atomsk --help

Further capabilities

Despite this will of simplicity, atomsk also allows for doing elaborate things, like:

For more advanced use, refer to the sections in the online help.

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