tools:pycp2k
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tools:pycp2k [2015/06/18 05:46] – created 130.233.204.250 | tools: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 |
- | * Built-in documentation for all keywords | + | |
- | | + | |
- | 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. |
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+ | {{ : | ||
For more information visit the [[https:// | For more information visit the [[https:// |
tools/pycp2k.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1