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 And documentation can be found [online](http://pylada.github.io/pylada-light/), though somewhat out of date.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.

There are currently two pre-requisites:

• CMake, a cross-platform build system
• git, a distributed version control system

Both are generally available on Linux and OS/X (via homebrew for instance).

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

  mkvirtualenv --system-site-packages 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.

There are two approaches for developping with pylada. One is to use the bare-bone cmake build system. The other is to two have pip setup the cmake system for you.

In either case, the source should first be obtained from the github repo.

• bare-bone

  cd /path/to/source
  mkdir build
  cd build
  cmake ..
  make
  make test

  The usual cmake options apply. In order to facilitate debugging, a script localpython.sh exists in the build directory to a run a python session that will know where to find the pylada package that is being developped. For instance ./localpython.sh -m IPython will launch an ipython session where the current pylada can be imported.

• pip develop

  mkvirtualenv --system-site-packages pylada
  source pylada/bin/activate
  pip install -e git+https://github.com/pylada/pylada-light#egg=pylada
  cd pylada/src/pylada/build
  make test

  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 make, launch python and debug. One just needs to active the virtual environment once per session.