Metadata-Version: 2.1
Name: predixy
Version: 1.1.0
Summary: A command line program to predict NICS-XY scan results based on an additivity scheme.
Home-page: https://gitlab.com/porannegroup/predixy
Author: Poranne group
Author-email: renana.poranne@org.chem.ethz.ch
License: GNU GPLv3
Description: # Predi-XY
        
        *version 1.1.0*
        
        A command line program to predict NICS-XY scan results based on an additivity scheme.
        
        Requires Python 3.7 or newer. To check which version of Python is active:
        ```
        python --version
        ```
        
        ## Installation
        
        ### Recommended installation method:
        
        Predixy is available on PyPI, so simply install it using `pip`:
        ```
        pip install predixy
        ```
        
        ### Manual installation:
        
        Navigate to the top level folder of the downloaded/cloned repository. Then you can either run the `setup.py` script or manually install requirements using `pip`.
        
        Installation using `setup.py`:
        ```
        python setup.py install
        ```
        
        Install dependencies using `pip`:
        ```
        pip install -r requirements.txt
        ```
        
        ## Running the program
        
        If you installed the program from PyPI or using the `setup.py`, you will have predixy in your PATH and can run it from anywhere. Just run:
        ```
        predixy INFILE
        ```
        
        If you only installed the dependencies, you can need to navigate to the top level folder containing `predixy.py` and run:
        
        ```
        python predixy.py INFILE
        ```
        
        The INFILE should be a `.xyz` or Gaussian `.in` file containing the xyz coordinates in Angstrom of the molecule you would like to analyze.
        
        ## Help
        
        To get the help and list all options, run (depending on your installation method):
        
        ```
        predixy --help
        ```
        
        or:
        
        ```
        python predixy.py --help
        ```
        
        ## Editing the configuration file
        
        Edit the `config.ini` file using your favorite editor. Lines starting with `#` and `;` are comments. Do not delete lines as this will cause errors.
        The location of the config file can be retrieved from the program by using the help.
        
Keywords: chemistry aromaticity PAH aroma
Platform: UNKNOWN
Classifier: Development Status :: 5 - Production/Stable
Requires-Python: >=3.7, <4
Description-Content-Type: text/markdown
