Differences

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--- tools:ase [2015/07/01 13:00] – oschuett
+++ tools:ase [2017/03/03 16:33] – oschuett
@@ Line 6: / Line 6: @@
 For more information about ASE in general visit their [[https://wiki.fysik.dtu.dk/ase/ | project page]]
-=====Example=====
+=====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
+$ export ASE_CP2K_COMMAND="mpirun -n 2 cp2k_shell.popt"
 $ python
 >>> from ase.calculators.cp2k import CP2K
->>> from ase.structure import molecule
+>>> from ase.build import molecule
 >>> calc = CP2K()
 >>> atoms = molecule('H2O', calculator=calc)
@@ Line 22: / Line 23: @@
 <note warning>
-The environment variable ''$ASE_CP2K_COMMAND'' has point to the **CP2K-shell** binary.
+The environment variable ''$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>