pyXC

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

Installation

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.