tools:ase
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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
Example
$ export ASE_CP2K_COMMAND="mpirun -n 2 cp2k_shell.popt" $ python >>> from ase.calculators.cp2k import CP2K >>> from ase.structure 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/cp2k.
The environment variable
$ASE_CP2K_COMMAND
has point to the CP2K-shell binary.
tools/ase.1435755696.txt.gz · Last modified: 2020/08/21 10:15 (external edit)