The Swiss-army knife of atomic simulations


Atomsk uses the LAPACK library, whose authors are greatly acknowledged.

I address special thanks to the following persons for their significant contributions to Atomsk (affiliations correspond to the time of the first contribution):

Finally, I thank bug hunters, whose messages helped improve the reliability and accuracy of the code:

You want to contribute?

Atomsk can still be improved in many ways. If you find a bug, you may declare it to the main author who will do his best to fix it. If you speak a language that Atomsk does not know, you may translate the documentation or the messages displayed by Atomsk, so that users read it in their native language. If you know Fortran, then you may edit the source code to fix bugs, optimize a routine, add a new feature, or modify or add translations of the messages. If you simply have ideas about possible enhancements or new features, feel free to share them. In any form, your contribution is welcome!

Report a bug, ask questions, make propositions to improve the code

If you found a bug when running Atomsk, you may open an issue on GitHub, or contact the author by email.

A bug can be any behaviour that is not desired: a result that is incorrect or inconsistent, a bad translation, a crash or a segmentation fault. When submitting a bug report, please indicate the version of Atomsk you are using, and the command that produces the bug. Also if possible, explain what result you expected when running that command, and why you think Atomsk's behaviour is wrong.

How to contribute to Atomsk

If you wish to contribute to Atomsk, follow these steps:

  1. Create your own account on Please use your actual name (not a pseudonym).
  2. Go to the GitHub page of Atomsk and click the "Fork" button; this will create a copy of Atomsk on your own GitHub account.
  3. Clone this copy to your local computer (make sure you have Git installed and configured on your computer):

    git clone

  4. Now, instead of working directly on the master branch (which can create conflicts), it is safer to create a separate branch:

    git checkout -b my_branch

  5. Work on your own copy of Atomsk, modify the files to your liking. Compile your version to test if your modifications work. Don't forget to insert comments in your source code.
  6. Once your work is done, commit your modifications (with comments!):

    git commit -a

    Then, push them to your GitHub repository:

    git push origin my_branch

    Git will ask for your GitHub user name and password.
  7. Open your Web browser, go to the GitHub page of your repository, and click the "Pull request" button.

Your modifications will appear to the main author as a "Pull request". After reviewing your modifications, they may be accepted and merged with the main Atomsk (or not).

Use Git and Github

Atomsk is developped using Git, and its development is made public on the platform GitHub. To learn how to use Git (the version management software itself), and how to use Github (the platform hosting Atomsk), the following links provide a good start:

Also, do not hesitate to ask your favorite search engine for more information and tutorials.

Send an email to the main developer

Alternatively, if you cannot or don't want to use GitHub, you can send your questions directly by email. If you modified the source code of Atomsk, then archive your whole modified copy (in zip or tar.gz format) before sending it. If possible or relevant, you may also send some example scripts to illustrate the changes you have made.

Important guidelines and good practices

Contributions are welcome. Contributions are good. However to avoid chaos, it is recommended to comply to the following guidelines when you contribute to Atomsk.