Metadata-Version: 1.1
Name: cp2k-tools
Version: 0.0.2
Summary: CP2K input/output mangling tools
Home-page: http://github.com/dev-zero/cp2k-tools
Author: Tiziano Müller
Author-email: tiziano.mueller@chem.uzh.ch
License: GPL3
Description: # cp2k-tools
        Simple python scripts to somehow mangle CP2K output and generate some input
        
        They can either be installed globally (as root) using:
        
        ```bash
        git clone https://github.com/dev-zero/cp2k-tools.git
        cd cp2k-tools
        python setup.py install
        ```
        
        or for a single user:
        
        ```bash
        git clone https://github.com/dev-zero/cp2k-tools.git
        cd cp2k-tools
        python setup.py install --user
        export PATH="${PATH}:${HOME}/.local/bin"
        ```
        
        ... in both cases you will get the following executables:
        
        * ```extract_last_frame```
        * ```generate_inputs```
        * ```oq```
        
        or even run them directly from the repository:
        
        ```bash
        git clone https://github.com/dev-zero/cp2k-tools.git
        cd cp2k-tools
        PYTHONPATH=. python cp2k/cli.py [generate_inputs|extract_last_frame|oq] -h
        ```
        
        # Available scripts
        
        ```
        extract_last_frame.py [-h] [XYZINPUT] [XYZOUTPUT]
        
        Extract the last frame from a XYZ file
        
        Arguments:
            XYZINPUT                  the XYZ file to read (otherwise stdin)
            XYZOUTPUT                 the XYZ file to write (otherwise stdout)
        
        Options:
            -h --help
        
        ```
        
        ```
        generate_inputs.py [-h] single TEMPLATE SNIPPET [OUTPUT] [COORDS]
        generate_inputs.py [-h] batch TEMPLATE SNIPPETDIR OUTPUTDIR
        
        Use the configuration in SNIPPET/SNIPPETDIR to generate cp2k input files
        based on the template.
        
        Arguments:
            TEMPLATE                  the template to use for generating the input files
            SNIPPET                   a single json file
            SNIPPETDIR                a directory with json files
            OUTPUT                    the output file (otherwise standard output)
            COORDS                    the coordinates output file (otherwise standard output)
            OUTPUTDIR                 where to create the project directories
        
        Options:
            -h --help
        ```
        
        ```
        oq.py [-hj] [-f FILE] QUERY
        
        Extract data from cp2k output
        
        Options:
            -h --help
            -f --file=FILE    cp2k output file to read [default: -]
            -j --json         produce JSON output instead of pretty printed python objects
        ```
        
Platform: UNKNOWN
Classifier: Development Status :: 4 - Beta
Classifier: Environment :: Console
Classifier: Intended Audience :: Developers
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Operating System :: POSIX
Classifier: Programming Language :: Python
