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tools:pycp2k [2015/06/18 05:46] – created 130.233.204.250tools:pycp2k [2016/06/15 17:58] – Updated the information, added example animation. 88.195.153.245
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      * Structure creation and loading with ASE.      * Structure creation and loading with ASE.
      * Easily extract results from the output file with predefined functions or with custom regular expressions.      * Easily extract results from the output file with predefined functions or with custom regular expressions.
-     * Autocompletion if provided by your IDE (tested with Spyder). +     * Autocompletion if provided by your IDE (tested with VIM plugin YouCompleteMe and the Spyder IDE
-     * Built-in documentation for all keywords and sections (with Spyder you can access documentation by control-clicking the variable names). +     There are lots of python libraries (numpy, scipy, matplotlib, etc.) to also analyze the results - all with python.
-     Use additional python libraries (numpy, scipy, matplotlib, etc.) to also analyze the results - all with python.+
  
-Technically the interfacing to CP2K happens simply by writing CP2K input files and reading the output files. There is no direct interface to the fortran code (i.e. F2PY not used).+Technically the interfacing to CP2K happens simply by writing CP2K input files and reading the output files. There is no direct interface to the fortran code. 
 + 
 +{{ :tools:example.gif?200 |}}
  
 For more information visit the [[https://github.com/SINGROUP/pycp2k |PYCP2K project page]] For more information visit the [[https://github.com/SINGROUP/pycp2k |PYCP2K project page]]
tools/pycp2k.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1