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        "author": "Rangsiman Ketkaew et al.",
        "author_email": "rangsiman1993@gmail.com",
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            "Environment :: Console",
            "Intended Audience :: Developers",
            "Intended Audience :: End Users/Desktop",
            "Intended Audience :: Other Audience",
            "Intended Audience :: Science/Research",
            "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
            "Natural Language :: English",
            "Operating System :: MacOS :: MacOS X",
            "Operating System :: Microsoft :: Windows",
            "Operating System :: OS Independent",
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            "Operating System :: POSIX :: BSD",
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            "Programming Language :: Python",
            "Programming Language :: Python :: 3",
            "Programming Language :: Python :: 3.5",
            "Programming Language :: Python :: 3.6",
            "Programming Language :: Python :: 3.7",
            "Topic :: Multimedia :: Graphics :: 3D Modeling",
            "Topic :: Scientific/Engineering :: Chemistry",
            "Topic :: Scientific/Engineering :: Mathematics",
            "Topic :: Scientific/Engineering :: Visualization",
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        "description": "![Python version][Py-ver-badge]\n[![PyPI-Server][PyPI-badge]][PyPI-link]\n![Python Wheel][Py-wheel-badge]\n![Code size][Code-size]\n![Repo size][Repo-size]\n\n[![Github Download All releases][DL-all-badge]][DL-all-link]\n[![Github Download Latest version][DL-latest-badge]][DL-latest-link]\n\n[Py-ver-badge]: https://img.shields.io/pypi/pyversions/octadist.svg\n[Py-wheel-badge]: https://img.shields.io/pypi/wheel/octadist.svg\n[Code-size]: https://img.shields.io/github/languages/code-size/OctaDist/OctaDist.svg\n[Repo-size]: https://img.shields.io/github/repo-size/OctaDist/OctaDist.svg\n[DL-all-badge]: https://img.shields.io/github/downloads/OctaDist/octadist/total.svg\n[DL-all-link]: https://github.com/OctaDist/OctaDist/releases\n[DL-latest-badge]: https://img.shields.io/github/downloads/OctaDist/OctaDist/v.2.6.1/total.svg\n[DL-latest-link]: https://github.com/OctaDist/OctaDist/releases/tag/v.2.6.1\n\n\n## OctaDist\n\nOctahedral distortion calculator: A tool for calculating distortion parameters in coordination complexes. \nhttps://octadist.github.io/\n\n<p align=\"center\">\n   <img alt=\"molecule\" src=\"https://raw.githubusercontent.com/OctaDist/OctaDist/master/images/molecule.png\" align=middle width=\"200pt\" />\n<p/>\n\n\n## Standard abilities\n\nOctaDist is computer software for inorganic chemistry and crystallography program.\nOctaDist can be used for studying the structural distortion in coordination complexes.\nWith the abilities of OctaDist, you can:\n\n- analyze the structure and conformation of coordination complexes.\n- compute the octahedral distortion parameters.\n- explore tilting distortion in perovskite and metal-organic framework.\n- display 3D molecule and graphical analysis.\n- implement OctaDist's module into your or other program.\n- access the program core directly via an interactive scripting language.\n\n\n## Development and Release\n\nOctaDist is written entirely in Python 3 binding to Tkinter GUI toolkit. \nIt is cross-platform program which can work on multiple operating systems. \nThe stable version and development build of OctaDist are released at [here][release-link].\nA standalone executable for graphical user interface (GUI) and \nsource code for command line interface (CLI) are available for as follows:\n\n[release-link]: https://github.com/OctaDist/OctaDist/releases\n\n| Platform  | Description | Status |\n|-----------|-------------|:------:|\n| Windows   | Standalone executable | [![Travis-CI Test][Travis-badge]][Travis-link] |\n| Linux     | Support for GUI and CLI | [![Travis-CI Test][Travis-badge]][Travis-link] |\n| macOS     | Support for GUI and CLI | [![Travis-CI Test][Travis-badge]][Travis-link] |\n| PyPI library   | [![PyPI-Server][PyPI-badge]][PyPI-link]| [![Travis-CI Test][Travis-badge]][Travis-link] |\n| Anaconda cloud | [![Conda-Server][Conda-badge]][Conda-link]| [![Travis-CI Test][Travis-badge]][Travis-link] |\n| Nightly build | Development build | [![Travis-CI Test][Dev-badge]][Travis-link] |\n\n[Travis-badge]: https://img.shields.io/travis/OctaDist/OctaDist/master.svg\n[Travis-link]: https://travis-ci.org/OctaDist/OctaDist\n[PyPI-badge]: https://img.shields.io/pypi/v/octadist.svg\n[PyPI-link]: https://pypi.org/project/octadist/\n[Conda-badge]: https://anaconda.org/rangsiman/octadist/badges/version.svg\n[Conda-link]: https://anaconda.org/rangsiman/octadist\n[Dev-badge]: https://img.shields.io/travis/OctaDist/OctaDist/nightly-build.svg\n\n**Branch:**\n\n1. [master](https://github.com/OctaDist/OctaDist)\n2. [nightly-build](https://github.com/OctaDist/OctaDist/tree/nightly-build)\n\n\n## Git Clone\n\n```sh\ngit clone https://github.com/OctaDist/OctaDist.git\ngit checkout nightly-build\ngit pull origin nightly-build\n```\n\n\n## Documents\n\nUser manual : [https://octadist.github.io/manual.html][manual-link].\n\n[manual-link]: https://octadist.github.io/manual.html\n\nReference manual : \n\n| Version  | Status      | Docs   |\n|----------|:-----------:|:------:|\n|Stable    | ![Doc-Latest-Badge][Doc-Latest]   | [HTML][Latest-HTML] / [PDF][Latest-PDF] / [Epub][Latest-Epub]  |\n|Dev Build | ![Doc-Nightly-Badge][Doc-Nightly] | [HTML][NightlyG-HTML] / [PDF][Nightly-PDF] / [Epub][Nightly-Epub]  |\n\n[Doc-Latest]: https://img.shields.io/readthedocs/octadist/latest.svg\n[Latest-HTML]: https://octadist.readthedocs.io/en/latest/\n[Latest-PDF]: https://readthedocs.org/projects/octadist/downloads/pdf/latest/\n[Latest-Epub]: https://readthedocs.org/projects/octadist/downloads/epub/latest/\n\n[Doc-Nightly]: https://img.shields.io/readthedocs/octadist/nightly-build.svg\n[NightlyG-HTML]: https://octadist.readthedocs.io/en/nightly-build/\n[Nightly-PDF]: https://readthedocs.org/projects/octadist/downloads/pdf/nightly-build/\n[Nightly-Epub]: https://readthedocs.org/projects/octadist/downloads/epub/nightly-build/\n\n\n## Download and Install\n\nFor Windows users, we strongly suggest a standalone executable:\n\n[Click Here to Download OctaDist-2.6.1-Win-x86-64.exe][download-win-exe]\n\n[download-win-exe]: https://github.com/OctaDist/OctaDist/releases/download/v.2.6.1/OctaDist-2.6.1-Win-x86-64.exe\n\n\nFor Linux or macOS users and already have Python 3 installed on the system, \nthe easiest way to install OctaDist is to use `pip`.\n\n```sh\npip install octadist\n```\n\nor use `conda` for those who have Anaconda:\n\n```sh\nconda install -c rangsiman octadist\n```\n\n\n## Starting OctaDist\n\n### Graphical User Interface (GUI)\n\nTo start GUI program:\n\n```sh\noctadist\n```\n\nScreenshots of program:\n\n| ![][ss_1]     | ![][ss_2]        | ![][ss_3]                     |\n|:-------------:|:----------------:|:-----------------------------:|\n| OctaDist GUI  | XYZ coordinates  | Computed distortion parameters|\n\n[ss_1]: https://raw.githubusercontent.com/OctaDist/OctaDist/master/images/Screenshots_OctaDist.png\n[ss_2]: https://raw.githubusercontent.com/OctaDist/OctaDist/master/images/Screenshots_Example_Mol.png\n[ss_3]: https://raw.githubusercontent.com/OctaDist/OctaDist/master/images/Screenshots_Computed.png\n\n### Command Line Interface (CLI)\n\nTo start program command line:\n\n```sh\noctadist_cli\n```\n\nTo calculate distortion parameters:\n\n```sh\noctadist_cli --inp EXAMPLE_INPUT.xyz\n```\n\nTo calculate distortion parameters and show formatted output:\n\n```sh\noctadist_cli --inp EXAMPLE_INPUT.xyz --out\n```\n\n\n## Supporting input format\n\n- XYZ: `*.xyz`\n- Computational chemistry outputs: `*.out` and `*.log`\n  - [Gaussian](http://gaussian.com/)\n  - [NWChem](http://www.nwchem-sw.org)\n  - [ORCA](https://orcaforum.kofo.mpg.de)\n  - [Q-Chem](https://www.q-chem.com/)\n\n\n## Running the tests\n\n#### Example 1: OctaDist as a package\n\n```python\nimport octadist as oc\n\n# Prepare list of atomic coordinates of octahedral structure:\n\natom = ['Fe', 'O', 'O', 'N', 'N', 'N', 'N']\n\ncoord = [[2.298354000, 5.161785000, 7.971898000],  # <- Metal atom\n         [1.885657000, 4.804777000, 6.183726000],\n         [1.747515000, 6.960963000, 7.932784000],\n         [4.094380000, 5.807257000, 7.588689000],\n         [0.539005000, 4.482809000, 8.460004000],\n         [2.812425000, 3.266553000, 8.131637000],\n         [2.886404000, 5.392925000, 9.848966000]]\n\ndist = oc.CalcDistortion(coord)\nzeta = dist.zeta             # 0.228072561\ndelta = dist.delta           # 0.000476251\nsigma = dist.sigma           # 47.92652837\ntheta = dist.theta           # 122.6889727\n```\n\n#### Example 2: Display 3D structure of molecule\n\n```python\nimport octadist as oc\n\nfile = r\"../example-input/Multiple-metals.xyz\"\n\natom_full, coord_full = oc.molecule.extract_coord(file)\n\nmy_plot = oc.draw.DrawComplex(atom=atom_full, coord=coord_full)\nmy_plot.add_atom()\nmy_plot.add_bond()\nmy_plot.add_legend()\nmy_plot.save_img()\nmy_plot.show_plot()\n\n# Figure will be saved as Complex_saved_by_OctaDist.png by default.\n```\n\n<p align=\"center\">\n   <img alt=\"molecule\" \n   src=\"https://raw.githubusercontent.com/OctaDist/OctaDist/master/example-py/Complex_saved_by_OctaDist.png\" \n   align=middle width=\"350pt\" />\n<p/>\n\nOther example scripts and octahedral complexes are available at [example-py][ex-py-link] and [example-input][ex-inp-link], respectively.\n\n[ex-py-link]: https://github.com/OctaDist/OctaDist-PyPI/tree/master/example-py\n[ex-inp-link]: https://github.com/OctaDist/OctaDist-PyPI/tree/master/example-input\n\n## Citation\n\nPlease cite this project when you use OctaDist for scientific publication.\n\n```\nOctaDist - A tool for calculating distortion parameters in coordination complexes.\nhttps://octadist.github.io\n```\n\n\n## Bug report\n\nIf you found issues in OctaDist, please report it to us at [here][submit-issues].\n\n[submit-issues]: https://github.com/OctaDist/OctaDist/issues\n\n\n## Project team\n\n- [Rangsiman Ketkaew][rk-link] (Thammasat University, Thailand)\n  - E-mail: rangsiman1993@gmail.com\n- [Yuthana Tantirungrotechai][yt-link] (Thammasat University, Thailand)\n  - E-mail: yt203y@gmail.com\n- [David J. Harding][dh-link] (Walailak University, Thailand)\n  - E-mail: hdavid@mail.wu.ac.th\n- [Phimphaka Harding][ph-link] (Walailak University, Thailand)\n  - E-mail: kphimpha@mail.wu.ac.th\n- [Mathieu Marchivie][mm-link] (University of Bordeaux, France)\n  - E-mail: mathieu.marchivie@icmcb.cnrs.fr\n\n[rk-link]: https://rangsimanketkaew.github.io\n[yt-link]: https://sites.google.com/site/compchem403/people/faculty/yuthana\n[dh-link]: https://www.funtechwu.com/david-j-harding\n[ph-link]: https://www.funtechwu.com/phimphaka-harding\n[mm-link]: http://www.icmcb-bordeaux.cnrs.fr/spip.php?article562&lang=en\n\n\n",
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