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A python computational physics framework.

Minimal version of pylada necessary to just run the crystal,VASP,ewald,jobs,and database modules

Constructed by Peter Graf from Mayeul d'Avezac's pylada


There are some IPython notebooks in the notebooks subdirectory. And documentation can be found [online](, though somewhat out of date. Notably, it does not describe the PWSCF wrapper.

For more examples, look at the tests in each subfolder, and at the BDD scenarios in the espresso/tests/bdd/features folder.

Finally, do join us on [slack]( Send one of the authors an email if you need access.


The simplest approach is to install via pip:

  • global installation

    pip install git+
  • local (user) installation

    pip install --user git+
  • in a virtual environment

    python -m venv pylada
    source pylada/bin/activate
    pip install git+

    This last approach is recommended since it keeps the pylada environment isolated from the rest of the system. Susbsequently, this environment can be accessed by running the second line.

Installation for development

  • python develop

    python -m venv pylada
    source pylada/bin/activate
    git clone
    cd pylada-light
    python -m pip install cython setuptools wheel scikit-build cmake ninja numpy
    python -m pip install -e .[dev]
    python test
    ln -s src/pylada . # because

    The above creates a virtual environment and installs pylada inside it in development mode. This means that the virtual environment will know about the pylada flavor in development. It is possible to edit a file, do :bash:`make`, launch python and debug. One just needs to active the virtual environment once per session.

    When modifying files that are built (.pyx, .cc, .h), it may be necessary to run python develop again.