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        "author": "Tiziano M\u00fcller",
        "author_email": "tiziano.mueller@chem.uzh.ch",
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        "description": "# cp2k-tools\nSimple python scripts to somehow mangle CP2K output and generate some input\n\nThey can either be installed globally (as root) using:\n\n```bash\ngit clone https://github.com/dev-zero/cp2k-tools.git\ncd cp2k-tools\npython setup.py install\n```\n\nor for a single user:\n\n```bash\ngit clone https://github.com/dev-zero/cp2k-tools.git\ncd cp2k-tools\npython setup.py install --user\nexport PATH=\"${PATH}:${HOME}/.local/bin\"\n```\n\n... in both cases you will get the following executables:\n\n* ```extract_last_frame```\n* ```generate_inputs```\n* ```oq```\n\nor even run them directly from the repository:\n\n```bash\ngit clone https://github.com/dev-zero/cp2k-tools.git\ncd cp2k-tools\nPYTHONPATH=. python cp2k/cli.py [generate_inputs|extract_last_frame|oq] -h\n```\n\n# Available scripts\n\n```\nextract_last_frame.py [-h] [XYZINPUT] [XYZOUTPUT]\n\nExtract the last frame from a XYZ file\n\nArguments:\n    XYZINPUT                  the XYZ file to read (otherwise stdin)\n    XYZOUTPUT                 the XYZ file to write (otherwise stdout)\n\nOptions:\n    -h --help\n\n```\n\n```\ngenerate_inputs.py [-h] single TEMPLATE SNIPPET [OUTPUT] [COORDS]\ngenerate_inputs.py [-h] batch TEMPLATE SNIPPETDIR OUTPUTDIR\n\nUse the configuration in SNIPPET/SNIPPETDIR to generate cp2k input files\nbased on the template.\n\nArguments:\n    TEMPLATE                  the template to use for generating the input files\n    SNIPPET                   a single json file\n    SNIPPETDIR                a directory with json files\n    OUTPUT                    the output file (otherwise standard output)\n    COORDS                    the coordinates output file (otherwise standard output)\n    OUTPUTDIR                 where to create the project directories\n\nOptions:\n    -h --help\n```\n\n```\noq.py [-hj] [-f FILE] QUERY\n\nExtract data from cp2k output\n\nOptions:\n    -h --help\n    -f --file=FILE    cp2k output file to read [default: -]\n    -j --json         produce JSON output instead of pretty printed python objects\n```\n\n\n",
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