A physics computational framework for python and ipython
.. 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
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 And documentation can be found online, though somewhat out of date.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 <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.
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.