PYCP2K: a python interface to CP2K

PYCP2K is a python package providing a dynamic object-oriented interface to CP2K.

PYCP2K allows the user to create and run entire CP2K simulations with python scripts. The simulation parameters can be dynamically created and altered thanks to an object tree that replaces the traditional CP2K input scripts.

The benefits of using PYCP2K over using the traditional CP2K input files:

• Use python data structures and algorithms to create and modify the input.
• Create and run CP2K simulations with one python script.
• Modular simulation setup by e.g. using functions to create parts of the input.
• Structure creation and loading with ASE.
• Easily extract results from the output file with predefined functions or with custom regular expressions.
• Autocompletion if provided by your IDE (tested with VIM plugin YouCompleteMe and the Spyder IDE)
• There are lots of python libraries (numpy, scipy, matplotlib, etc.) to also analyze the results - all with python.

Technically the interfacing to CP2K happens simply by writing CP2K input files and reading the output files. There is no direct interface to the fortran code.

For more information visit the PYCP2K project page