Metadata-Version: 2.1
Name: octadist
Version: 2.5.4
Summary: OctaDist: A tool for calculating distortion parameters in 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/releases
Project-URL: Documentation, https://octadist.readthedocs.io/en/latest/
Project-URL: Source, https://github.com/OctaDist/OctaDist
Project-URL: Tracker, https://github.com/OctaDist/OctaDist/issues
Description: ![Python version][Py-ver-badge]
        [![PyPI-Server][PyPI-badge]][PyPI-link]
        ![Python Wheel][Py-wheel-badge]
        ![Code size][Code-size]
        ![Repo size][Repo-size]
        
        [![Github Download All releases][DL-all-badge]][DL-all-link]
        [![Github Download Latest version][DL-latest-badge]][DL-latest-link]
        
        [Py-ver-badge]: https://img.shields.io/pypi/pyversions/octadist.svg
        [Py-wheel-badge]: https://img.shields.io/pypi/wheel/octadist.svg
        [Code-size]: https://img.shields.io/github/languages/code-size/OctaDist/OctaDist.svg
        [Repo-size]: https://img.shields.io/github/repo-size/OctaDist/OctaDist.svg
        [DL-all-badge]: https://img.shields.io/github/downloads/OctaDist/octadist/total.svg
        [DL-all-link]: https://github.com/OctaDist/OctaDist/releases
        [DL-latest-badge]: https://img.shields.io/github/downloads/OctaDist/OctaDist/v.2.5.4/total.svg
        [DL-latest-link]: https://github.com/OctaDist/OctaDist/releases/tag/v.2.5.4
        
        
        ## OctaDist
        
        Octahedral distortion calculator: A tool for calculating distortion parameters in coordination 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/>
        
        
        ## Standard abilities
        
        OctaDist is computer software for inorganic chemistry and crystallography program.
        OctaDist can be used for studying the structural distortion in coordination complexes.
        With the abilities of OctaDist, you can:
        
        - analyze the structure and conformation of coordination complexes.
        - compute the octahedral distortion parameters.
        - explore tilting distortion in perovskite and metal-organic framework.
        - display 3D molecule and other graphical analysis.
        - upgrade your and other program with OctaDist abilities.
        
        
        ## Development and Release
        
        OctaDist is written entirely in Python 3 binding to Tkinter GUI toolkit. 
        It is cross-platform program which can work on multiple operating systems. 
        The stable version and development build of OctaDist are released at [here][release-link].
        A standalone executable for graphical user interface (GUI) and 
        source code for command line interface (CLI) are available for as follows:
        
        [release-link]: https://github.com/OctaDist/OctaDist/releases
        
        | Platform  | Description | Usability | Status |
        |-----------|-------------|-----------|:------:|
        | Windows   | A standalone executable | GUI | [![Travis-CI Test][Travis-badge]][Travis-link] |
        | Linux     | Source code as a Python package | GUI & CLI | [![Travis-CI Test][Travis-badge]][Travis-link] |
        | macOS     | Source code as a Python package | CLI | [![Travis-CI Test][Travis-badge]][Travis-link] |
        | PyPI library   | [![PyPI-Server][PyPI-badge]][PyPI-link]| CLI | [![Travis-CI Test][Travis-badge]][Travis-link] |
        | Anaconda cloud | [![Conda-Server][Conda-badge]][Conda-link]| CLI | [![Travis-CI Test][Travis-badge]][Travis-link] |
        | Nightly build | Development build | GUI & CLI | [![Travis-CI Test][Dev-badge]][Travis-link] |
        
        [Travis-badge]: https://img.shields.io/travis/OctaDist/OctaDist/master.svg
        [Travis-link]: https://travis-ci.org/OctaDist/OctaDist
        [PyPI-badge]: https://img.shields.io/pypi/v/octadist.svg
        [PyPI-link]: https://pypi.org/project/octadist/
        [Conda-badge]: https://anaconda.org/rangsiman/octadist/badges/version.svg
        [Conda-link]: https://anaconda.org/rangsiman/octadist
        [Conda-link]: https://anaconda.org/rangsiman/octadist
        [Dev-badge]: https://img.shields.io/travis/OctaDist/OctaDist/nightly-build.svg
        
        
        ## Documents
        
        User manual : [https://octadist.github.io/manual.html][manual-link].
        
        [manual-link]: https://octadist.github.io/manual.html
        
        Reference manual : 
        
        | Version  | Status      | Docs   |
        |----------|:-----------:|:------:|
        |Stable    | ![Doc-Latest-Badge][Doc-Latest]   | [HTML][Latest-HTML] / [PDF][Latest-PDF] / [Epub][Latest-Epub]  |
        |Dev Build | ![Doc-Nightly-Badge][Doc-Nightly] | [HTML][NightlyG-HTML] / [PDF][Nightly-PDF] / [Epub][Nightly-Epub]  |
        
        [Doc-Latest]: https://img.shields.io/readthedocs/octadist/latest.svg
        [Latest-HTML]: https://octadist.readthedocs.io/en/latest/
        [Latest-PDF]: https://readthedocs.org/projects/octadist/downloads/pdf/latest/
        [Latest-Epub]: https://readthedocs.org/projects/octadist/downloads/epub/latest/
        
        [Doc-Nightly]: https://img.shields.io/readthedocs/octadist/nightly-build.svg
        [NightlyG-HTML]: https://octadist.readthedocs.io/en/nightly-build/
        [Nightly-PDF]: https://readthedocs.org/projects/octadist/downloads/pdf/nightly-build/
        [Nightly-Epub]: https://readthedocs.org/projects/octadist/downloads/epub/nightly-build/
        
        
        ## Installing
        
        The easiest way to install OctaDist is to use `pip`.
        
        ```sh
        pip install octadist
        ```
        
        or use `conda` for those who have Anaconda installed on your system.
        
        ```sh
        conda install -c rangsiman octadist
        ```
        
        To execute OctaDist package, use the following command:
        
        ```sh
        python -m octadist.Run
        ```
        
        *Note that you have to stay at the top-level directory (outside octadist)*.
        
        
        ## Running the tests
        
        ### Graphical User Interface (GUI)
        
        Just download a standalone executable to your system.
        
        |![][Screenshots_1] | ![][Screenshots_2] | ![][Screenshots_3]|
        |:-----------------:|:------------------:|:-----------------:|
        | OctaDist GUI      | XYZ coordinates    | Computed distortion parameters|
        
        [Screenshots_1]: https://raw.githubusercontent.com/OctaDist/OctaDist/master/images/Screenshots_OctaDist-2.5.4.png
        [Screenshots_2]: https://raw.githubusercontent.com/OctaDist/OctaDist/master/images/Screenshots_Example_Mol.png
        [Screenshots_3]: https://raw.githubusercontent.com/OctaDist/OctaDist/master/images/Screenshots_Computed.png
        
        ### Command Line Interface (CLI)
        
        #### Example 1
        
        ```python
        import octadist as oc
        
        # Prepare list of atomic coordinates of octahedral structure:
        
        atom = ['Fe', 'O', 'O', 'N', 'N', 'N', 'N']
        
        coord = [[2.298354000, 5.161785000, 7.971898000],  # <- Metal atom
                 [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]]
        
        dist = oc.CalcDistortion(coord)
        zeta = dist.zeta             # Zeta
        delta = dist.delta           # Delta
        sigma = dist.sigma           # Sigma
        theta = dist.theta           # Theta
        ```
        
        Example of output for computed parameters:
        
        ```shell
        Computed parameters
        -------------------
        Zeta  = 0.228072561
        Delta = 0.000476251
        Sigma = 47.92652837
        Theta = 122.6889727
        ```
        
        #### Example 2
        
        OctaDist can display the 3D structure of molecule.
        
        ```python
        import octadist as oc
        
        file = r"../example-input/Multiple-metals.xyz"
        
        atom_full, coord_full = oc.molecule.extract_coord(file)
        
        my_plot = oc.draw.DrawComplex(atom=atom_full, coord=coord_full)
        my_plot.add_atom()
        my_plot.add_bond()
        my_plot.add_legend()
        my_plot.save_img()
        my_plot.show_plot()
        
        # Figure will be saved as Complex_saved_by_OctaDist.png by default.
        ```
        
        <p align="center">
           <img alt="molecule" 
           src="https://raw.githubusercontent.com/OctaDist/OctaDist/master/example-py/Complex_saved_by_OctaDist.png" 
           align=middle width="350pt" />
        <p/>
        
        
        Other example scripts and octahedral complexes are available at 
        [example-py](https://github.com/OctaDist/OctaDist-PyPI/tree/master/example-py) and 
        [example-input](https://github.com/OctaDist/OctaDist-PyPI/tree/master/example-input).
        
        
        ## Citation
        
        Please cite this project when you use OctaDist for scientific publication.
        
        ```
        OctaDist - A tool for calculating distortion parameters in coordination complexes.
        https://octadist.github.io
        ```
        
        
        ## Bug report
        
        If you found issues in OctaDist, please report it to us at [here][submit-issues].
        
        [submit-issues]: https://github.com/OctaDist/OctaDist/issues
        
        
        ## Project team
        
        - [Rangsiman Ketkaew](https://sites.google.com/site/rangsiman1993) (Thammasat University, Thailand) <br/>
          - E-mail: rangsiman1993@gmail.com <br/>
        - [Yuthana Tantirungrotechai](https://sites.google.com/site/compchem403/people/faculty/yuthana) (Thammasat University, Thailand)
          - E-mail: yt203y@gmail.com
        - [David J. Harding](https://www.funtechwu.com/david-j-harding) (Walailak University, Thailand)
          - 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) (University of Bordeaux, France)
          - E-mail: mathieu.marchivie@icmcb.cnrs.fr
        
Keywords: chemistrycrystallography,inorganic chemistry,coordination complexoctahedral distortion
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
