Installation and dependences

It would be a good idea to create and switch to a new python virtual environment before the installation.

The latest release of the package can be obtained simply with:

pip install aiida-siesta

In this case, make sure to refer to the appropriate documentation part (“stable”, not “latest”).

Because the package is under development, in order to enjoy the most recent features one can clone the github repository ( and install from the top level of the plugin directory with:

pip install -e .

As a pre-requisite, both commands above will install an appropriate version of the aiida-core python framework, if this is not already installed. In case of a fresh install of aiida-core, follow the AiiDA documentation in order to configure aiida.


In any case, do not forget to run the following commands after the installation:

reentry scan -r aiida
verdi daemon restart

Since version 1.2.0, aiida-siesta also depends on sisl ( For the moment sisl is used only to facilitate the management of basis orbitals, but a closer integration among the two packages is foreseen in the future.

For developers

This plugin is open-source and contributions are welcomed. Before starting the development, the following steps are suggested:

  • After cloning from github, install with pip install .[dev]. This will download all the tools for testing.
  • Install pre-commit hooks. This will “force” to follow some python standards we require. In fact, the hooks will impede to commit unless the required standards are met.
  • Make sure to run all the tests (simply pytest test/ from the main folder of the package) to make sure the contribution is not breaking any part of the code. Ideally, write tests for the new part implemented.