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--- tools:ase [2015/05/22 12:02] – created oschuett
+++ tools:ase [2021/01/19 11:49] (current) – oschuett
@@ Line 1: / Line 1: @@
 ====== 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 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 [[https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/calculators/cp2k.py | ase/calculators/cp2k.py]]. Furthermore, there is a small test suite in [[ https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ase/test/cp2k | ase/test/cp2k]]
+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 [[https://gitlab.com/ase/ase/blob/master/ase/calculators/cp2k.py | ase/calculators/cp2k.py]]. It's documentation can be found [[https://wiki.fysik.dtu.dk/ase/ase/calculators/cp2k.html | here ]].
-For more information visit the [[https://wiki.fysik.dtu.dk/ase/ | ASE project page]]
+For more information about ASE in general visit their [[https://wiki.fysik.dtu.dk/ase/ | project page]]
+=====Appetizing Example=====
+The ASE provides a very convenient, high level interface to CP2K. It bring about the renown [[w>Python_(programming_language)|Pythonic]] productivity. Running a CP2K calculation can be as easy as this:
+<code bash>
+$ 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
+</code>
+For more examples have a look at the test suite in [[ https://gitlab.com/ase/ase/tree/master/ase/test/calculator/cp2k | ase/test/calculator/cp2k]].
+<note warning>
+The environment variable ''$ASE_CP2K_COMMAND'' must point to the **CP2K-shell** binary.
+</note>
+=====Remote Usage over SSH=====
+The ASE calculator communicate with the CP2K-shell solely over stdin/stdout pipes. Therefore, one can launch the CP2K-shell on a remote host via ssh. For this the environment variable ''$ASE_CP2K_COMMAND'' has to be setup accordingly:
+<code bash>
+export ASE_CP2K_COMMAND="ssh your-compute-host.com \"mpirun -np 2 /path/to/cp2k_shell.popt\""
+</code>