Metadata-Version: 2.1
Name: manage_crystal
Version: 0.2.0
Summary: Tools for manipulating crystal formats
Home-page: https://github.com/danieleongari/manage_crystal
Author: Daniele Ongari
Author-email: daniele.ongari@epfl.ch
License: Creative Commons
Description: # manage_crystal
        A tool to convert crystal files (atoms coordinates + unit cell) into common files and extract some useful info
        
        ## Installation:
        ```
        pip install manage_crystal
        ```
        
        ## Usage:
        
        - to get default info about the crystal:
        
        ```
        $ manage_crystal.py inputfilename.inputformat [options]`
        ```
        
        - to convert to another format:
        
        ```
        $ manage_crystal.py inputfilename.inputformat [options] -o outputfilename.outputformat
        ```
        
        or
        
        ```
        $ manage_crystal.py inputfilename.inputformat [options] -o outputformat
        ```
        
        - to get help and explore the functionalities:
        
        ```
        $ manage_crystal.py --help
        ```
        
        - to convert files inside a python script:
        ```
        from manage_crystal.utils import parse_and_write
        parse_and_write(inputfile, outputfile)
        ```
        
        Tips:
        
        - you may want to use `-silent` to suppress default verbose output: several options "skip -silent" so that you can print just that information on the screen (e.g., `-printatoms -silent` prints on the screen just the atom types on one line). This make easy to use bash loops for lists of structures.
        
        ## Development
        
        Install manage_crystal in editable mode, and enable automatic code formatting for every commit:
        ```
        git clone https://github.com/danieleongari/manage_crystal.git
        cd manage_crystal
        pip install -e .\[pre-commit\]
        pre-commit install
        ```
        
Platform: UNKNOWN
Classifier: Programming Language :: Python
Description-Content-Type: text/markdown
Provides-Extra: pre-commit
