A python package to calculate thermal conductivity across molecular interfaces.
Provide the user the tools to build virtual molecules and chemically functionalize them with the hope of overcoming their Kapitza resistance. Thermal conductivities will be calculated using the Green's function method detailed in:
We also want to give users ways to export their molecules as input for more robust codes, particularly GROMACS.
kappa requires the numpy, scipy, and matplotlib packages.
Enter directory of the actual package:
$ cd PATH/TO/kappa
Install kappa in your python location:
$ python setup.py install
If you wish to develop the code yourself:
$ python setup.py develop
We plan on submitting this code to the Python Package Index (PyPI) under a different name.