tools:ase
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tools:ase [2015/07/01 15:56] – oschuett | tools:ase [2017/03/03 16:33] – 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> | + | 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=" | $ export ASE_CP2K_COMMAND=" | ||
$ python | $ python | ||
>>> | >>> | ||
- | >>> | + | >>> |
>>> | >>> | ||
>>> | >>> | ||
Line 23: | Line 23: | ||
<note warning> | <note warning> | ||
- | The environment variable '' | + | The environment variable '' |
</ | </ | ||
=====Remote Usage over SSH===== | =====Remote Usage over SSH===== | ||
- | The ASE calculator communicate with the CP2K-shell solely over stdin/ | + | The ASE calculator communicate with the CP2K-shell solely over stdin/ |
<code bash> | <code bash> | ||
- | $ export ASE_CP2K_COMMAND=" | + | export ASE_CP2K_COMMAND=" |
</ | </ |
tools/ase.txt · Last modified: 2021/01/19 11:49 by oschuett