Metadata-Version: 2.1
Name: octadist
Version: 2.5.1
Summary: Octahedral distortion calculator for coordination complexes
Home-page: https://octadist.github.io
Author: Rangsiman Ketkaew
Author-email: rangsiman1993@gmail.com
License: UNKNOWN
Download-URL: https://github.com/OctaDist/OctaDist-PyPI/releases
Project-URL: Documentation, https://octadist.github.io/manual.html
Project-URL: Source, https://github.com/OctaDist/OctaDist-PyPI
Project-URL: Tracker, https://github.com/OctaDist/OctaDist/issues
Description: [![Travis-CI Test](https://img.shields.io/travis/OctaDist/OctaDist/master.svg
        )](https://travis-ci.org/OctaDist/OctaDist)
        [![Code size](https://img.shields.io/github/languages/code-size/OctaDist/OctaDist.svg)](https://github.com/OctaDist/OctaDist)
        [![Repo size](https://img.shields.io/github/repo-size/OctaDist/OctaDist.svg)](https://github.com/OctaDist/OctaDist)
        
        ## OctaDist
        Octahedral distortion calculator: A program for determining the structural distortion of the octahedral complexes. https://octadist.github.io/
        
        <p align="center">
           <img alt="molecule" src="https://raw.githubusercontent.com/OctaDist/OctaDist/master/images/molecule.png" align=middle width="200pt" />
        <p/>
        
        This program is written entirely in Python 3 and tested on PyCharm (Community Edition). 
        
        ## Installation
        - Install the latest version: `pip install octadist`
        - Upgrade to the latest version: `pip install --upgrade octadist`
        - Upgrade/downgrade to a specific version: `pip install --upgrade octadist==2.5.0`
        
        ## Sample usage
        Example scripts are available at [here](https://github.com/OctaDist/OctaDist-PyPI/tree/master/example-py).
        
        First of all, you have to import necessary modules for computing the octahedral distortion parameters, called `calc`:
        
        ```
        from octadist import calc
        ```
        
        Prepare list (or array) for atomic labels and coordinates:
        
        ```
        atom = ['Fe', 'O', 'O', 'N', 'N', 'N', 'N']
        
        coor = [[2.298354000, 5.161785000, 7.971898000],
                [1.885657000, 4.804777000, 6.183726000],
                [1.747515000, 6.960963000, 7.932784000],
                [4.094380000, 5.807257000, 7.588689000],
                [0.539005000, 4.482809000, 8.460004000],
                [2.812425000, 3.266553000, 8.131637000],
                [2.886404000, 5.392925000, 9.848966000]]
        ```
        
        or you can open input file and extract the octahedral structure from input metal complex using a module called `coord`:
        
        ```
        from octadist import coord, calc
        ```
        
        For example, input file `full\path\of\your\input\file\Multiple-metals.xyz` 
        (other example input files are available at [here](https://github.com/OctaDist/OctaDist-PyPI/tree/master/example-input)):
        
        ```
        file = r"full\path\of\your\input\file\Multiple-metals.xyz"
        
        atom, coor = coord.extract_octa(file)
        ```
        
        Then calculate all octahedral parameters
        
        ```
        d_mean, zeta, delta, sigma, theta = calc.calc_all(atom, coor)
        ```
        
        and print all computed parameters:
        
        ```
        All computed parameters
        -----------------------
        Zeta  = 0.22807256171728651
        Delta = 0.0004762517834704151
        Sigma = 47.926528379270124
        Theta = 122.688972774546
        ```
        
        ## Citation
        Please cite this project when you have used OctaDist for scientific publication.
        
        ## Bug report
        If you found issues in OctaDist, please report us at [here](https://github.com/OctaDist/OctaDist/issues).
        
        ## Project team
        - [Rangsiman Ketkaew](https://sites.google.com/site/rangsiman1993) (Thammasat University) <br/>
          - E-mail: rangsiman1993@gmail.com <br/>
        - [Yuthana Tantirungrotechai](https://sites.google.com/site/compchem403/people/faculty/yuthana) (Thammasat University)
          - E-mail: yt203y@gmail.com
        - [David J. Harding](https://www.funtechwu.com/david-j-harding) (Walailak University)
          - E-mail: hdavid@mail.wu.ac.th
        - [Phimphaka Harding](https://www.funtechwu.com/phimphaka-harding) (Walailak University, Thailand)
          - E-mail: kphimpha@mail.wu.ac.th
        - [Mathieu Marchivie](http://www.icmcb-bordeaux.cnrs.fr/spip.php?article562&lang=fr) (Université de Bordeaux, France)
          - E-mail: mathieu.marchivie@icmcb.cnrs.fr
        
Keywords: octahedral distortion,crystallography,chemistry
Platform: UNKNOWN
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: Development Status :: 5 - Production/Stable
Classifier: License :: OSI Approved :: GNU General Public License v3 (GPLv3)
Classifier: Operating System :: OS Independent
Classifier: Intended Audience :: Science/Research
Classifier: Intended Audience :: Developers
Classifier: Intended Audience :: End Users/Desktop
Classifier: Intended Audience :: Other Audience
Classifier: Natural Language :: English
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Mathematics
Classifier: Topic :: Scientific/Engineering :: Visualization
Classifier: Topic :: Software Development :: Libraries :: Python Modules
Classifier: Topic :: Multimedia :: Graphics :: 3D Modeling
Requires-Python: >=3
Description-Content-Type: text/markdown
