sliutheory/pylada-light

A physics computational framework for python and ipython

pylada-crystal

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 And documentation can be found [online](http://pylada.github.io/pylada-light/), though somewhat out of date.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](pylada.slack.com). Send one of the authors an email if you need access.

Installation

The simplest approach is to install via pip:

• global installation

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

• local (user) installation

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

• in a virtual environment

  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

  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.