short wrapper in python to allow calculation of XC energy density for GGA and LDA functionals using libxc
Please refer to the tests/ subdirectory for a couple of examples
Requirements:
- hard:
- Cython (http://cython.org/)
- libxc (https://gitlab.com/libxc/libxc)
- NumPy (http://www.numpy.org/)
- optional:
- cube (currently not publicly availble)
To build the C extension in place with the repository:
$ python setup.py build_ext --inplace
Then you can add the directory to your PYTHONPATH and everything should (hopefully) work as expected.