Atomic Simulation Environment

The Atomistic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, running, visualizing, and analyzing atomistic simulations. The code is freely available under the GNU LGPL license.

The ASE comes with a plugin, a so-called calculator, for running simulations with CP2K. The source code of the calculator is in the file ase/calculators/cp2k.py. It's documentation can be found here .

For more information about ASE in general visit their project page

The ASE provides a very convenient, high level interface to CP2K. It bring about the renown Pythonic productivity. Running a CP2K calculation can be as easy as this:

$ export ASE_CP2K_COMMAND="mpirun -n 2 cp2k_shell.popt"
$ python
>>> from ase.calculators.cp2k import CP2K
>>> from ase.build import molecule
>>> calc = CP2K()
>>> atoms = molecule('H2O', calculator=calc)
>>> atoms.center(vacuum=2.0)
>>> print(atoms.get_potential_energy())
-467.191035845

For more examples have a look at the test suite in ase/test/calculator/cp2k.

The ASE calculator communicate with the CP2K-shell solely over stdin/stdout pipes. Therefore, one can launch the CP2K-shell on a remote host via ssh. For this the environment variable $ASE_CP2K_COMMAND has to be setup accordingly:

export ASE_CP2K_COMMAND="ssh your-compute-host.com \"mpirun -np 2 /path/to/cp2k_shell.popt\""