pylada-crystal

.. image:: https://travis-ci.org/pylada/pylada-light.svg?branch=master :align: left :target: https://travis-ci.org/pylada/pylada-light

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

Usage

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 And documentation can be found online, though somewhat out of date.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.

Installation

The simplest approach is to install via pip <https://pip.pypa.io/en/latest/>__:

• global installation

  .. code:: bash

    pip install git+https://github.com/pylada/pylada-light
  

• local (user) installation

  .. code:: bash

    pip install --user git+https://github.com/pylada/pylada-light
  

• in a virtual environment <https://virtualenv.pypa.io/en/latest/>__

  .. code:: bash

    python -m venv pylada
    source pylada/bin/activate
    pip install git+https://github.com/pylada/pylada-light
  

  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 setup.py develop

  .. code:: bash

    python -m venv pylada
    source pylada/bin/activate
    git clone https://github.com/pylada/pylada-light
    cd pylada-light
    python -m pip install cython setuptools wheel scikit-build cmake ninja numpy
    python -m pip install -e .[dev]
    python setup.py test
    ln -s src/pylada . # because https://github.com/scikit-build/scikit-build/issues/363
  

  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 setup.py develop again.