tools:ase
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tools:ase [2015/07/01 13:00] – oschuett | tools:ase [2021/01/19 11:49] (current) – oschuett | ||
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====== Atomic Simulation Environment ====== | ====== Atomic Simulation Environment ====== | ||
- | The Atomistic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, | + | The Atomistic Simulation Environment (ASE) is a set of tools and Python modules for setting up, manipulating, |
- | 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/ | + | 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/ |
For more information about ASE in general visit their [[https:// | For more information about ASE in general visit their [[https:// | ||
- | =====Example===== | + | =====Appetizing |
+ | The ASE provides a very convenient, high level interface to CP2K. It bring about the renown [[w> | ||
<code bash> | <code bash> | ||
- | $ export ASE_CP2K_COMMAND=mpirun -n 2 cp2k_shell.popt | + | $ export ASE_CP2K_COMMAND="mpirun -n 2 cp2k_shell.popt" |
$ python | $ python | ||
>>> | >>> | ||
- | >>> | + | >>> |
>>> | >>> | ||
>>> | >>> | ||
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</ | </ | ||
- | For more examples have a look at the test suite in [[ https://trac.fysik.dtu.dk/projects/ase/browser/trunk/ | + | 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> | <note warning> | ||
- | The environment variable '' | + | The environment variable '' |
</ | </ | ||
+ | |||
+ | =====Remote Usage over SSH===== | ||
+ | The ASE calculator communicate with the CP2K-shell solely over stdin/ | ||
+ | <code bash> | ||
+ | export ASE_CP2K_COMMAND=" | ||
+ | </ |
tools/ase.1435755627.txt.gz · Last modified: 2020/08/21 10:15 (external edit)