CP2K Open Source Molecular Dynamics

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tools:ase [2015/09/17 07:08] – oschuetttools:ase [2015/09/17 07:10] – oschuett
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 =====Appetizing 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:+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> <code bash>
 $ export ASE_CP2K_COMMAND="mpirun -n 2 cp2k_shell.popt" $ export ASE_CP2K_COMMAND="mpirun -n 2 cp2k_shell.popt"
tools/ase.txt · Last modified: 2021/01/19 11:49 by oschuett