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.
$ASE_CP2K_COMMANDmust point to the CP2K-shell binary.
Remote Usage over SSH
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\""