fuulish / pyXC

short wrapper in python to allow calculation of XC energy density for GGA and LDA functionals using libxc

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.