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 And documentation can be found [online](http://pylada.github.io/pylada-light/), though somewhat out of date.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.
The simplest approach is to install via pip:
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.