[![Python package][github-action]][github-action-link]
[![PyPI-Server][pypi-badge]][pypi-link]
![Python Wheel][py-wheel-badge]
![Code size][code-size]
![Repo size][repo-size]
![License][license]
[![Github Download All releases][dl-all-badge]][dl-all-link]
[![Github Download Latest version][dl-latest-badge]][dl-latest-link]
![Platform][platform]
[github-action]: https://github.com/OctaDist/OctaDist/actions/workflows/python-package.yml/badge.svg
[github-action-link]: https://github.com/OctaDist/OctaDist/actions/workflows/python-package.yml
[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.3.0.0/total.svg
[dl-latest-link]: https://github.com/OctaDist/OctaDist/releases/tag/v.3.0.0
[license]: https://img.shields.io/github/license/OctaDist/OctaDist
[platform]: https://img.shields.io/conda/pn/rangsiman/octadist
## 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 for graphical analysis.
- implement OctaDist's module into your or other program.
- access the program core directly via an interactive scripting language.
## Documents
User manual: [https://octadist.github.io/manual.html][manual-link].
[manual-link]: https://octadist.github.io/manual.html
Reference manual :
| Version | Status | Docs |
| --------- | :-------------------------------: | :---------------------------------------------------------------: |
| Latest | ![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/
## Download and Install
For Windows users, we strongly suggest a standalone executable:
[Click Here to Download OctaDist-2.6.1-Win-x86-64.exe (104 MB)][download-win-exe-2.6.1]
[Click Here to Download OctaDist-3.0.0-Win-x86-64.exe (320 MB)][download-win-exe-3.0.0]
[download-win-exe-2.6.1]: https://github.com/OctaDist/OctaDist/releases/download/v.2.6.1/OctaDist-2.6.1-Win-x86-64.exe
[download-win-exe-3.0.0]: https://github.com/OctaDist/OctaDist/releases/download/v.3.0.0/OctaDist-3.0.0-src-x86-64.exe
For Linux or macOS users and already have Python 3 installed on the system,
the easiest way to install OctaDist is to use `pip`.
**Note that OctaDist supports up to Python 3.9.**
```sh
pip install octadist
```
or use `conda` for those who have Anaconda:
```sh
conda install -c rangsiman octadist
```
## Starting OctaDist
The following commands can be used to start OctaDist in different ways:
### Graphical User Interface (GUI)
To start GUI program:
```sh
octadist
```
Screenshots of program:
| ![][ss_1] | ![][ss_2] | ![][ss_3] |
| :----------: | :-------------: | :----------------------------: |
| OctaDist GUI | XYZ coordinates | Computed distortion parameters |
[ss_1]: https://raw.githubusercontent.com/OctaDist/OctaDist/master/images/Screenshots_OctaDist.png
[ss_2]: https://raw.githubusercontent.com/OctaDist/OctaDist/master/images/Screenshots_Example_Mol.png
[ss_3]: https://raw.githubusercontent.com/OctaDist/OctaDist/master/images/Screenshots_Computed.png
### Command Line Interface (CLI)
To start program command line:
```sh
octadist_cli
```
To calculate distortion parameters:
```sh
octadist_cli --inp EXAMPLE_INPUT.xyz
```
To calculate distortion parameters and show formatted output:
```sh
octadist_cli --inp EXAMPLE_INPUT.xyz --format
```
## Supporting input format
- CIF: `*.cif`
- XYZ: `*.xyz`
- Computational chemistry outputs: `*.out` and `*.log`
- [Gaussian](http://gaussian.com/)
- [NWChem](http://www.nwchem-sw.org)
- [ORCA](https://orcaforum.kofo.mpg.de)
- [Q-Chem](https://www.q-chem.com/)
## Running the tests: OctaDist as a package
#### Example 1: Explicitly define atomic label and coordinates
```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 # 0.228072561
delta = dist.delta # 0.000476251
sigma = dist.sigma # 47.92652837
theta = dist.theta # 122.6889727
```
#### Example 2: Load external Cartesian coordinates file
```python
import os
import octadist as oc
# You can also import your input file, like this:
file = "Multiple-metals.xyz"
# Then use coord.extract_file to extract all atomic symbols and coordinates,
# and then use coord.extract_octa for taking the octahedral structure.
atom_full, coord_full = oc.io.extract_coord(file)
atom, coord = oc.io.extract_octa(atom_full, coord_full)
dist = oc.CalcDistortion(coord)
zeta = dist.zeta # 0.0030146365519487794
delta = dist.delta # 1.3695007180404868e-07
sigma = dist.sigma # 147.3168033970211
theta = dist.theta # 520.6407679851042
```
#### Example 3: Display 3D structure of molecule
```python
import os
import octadist as oc
file = "Multiple-metals.xyz"
atom_full, coord_full = oc.io.extract_coord(file)
my_plot = oc.draw.DrawComplex_Matplotlib(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/images/Complex_saved_by_OctaDist.png"
align=middle width="350pt" />
<p/>
Other example scripts and octahedral complexes are available at [example-py][ex-py-link] and [example-input][ex-inp-link], respectively.
[ex-py-link]: https://github.com/OctaDist/OctaDist-PyPI/tree/master/example-py
[ex-inp-link]: https://github.com/OctaDist/OctaDist-PyPI/tree/master/example-input
## 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 |
| -------------- | -------------------------------------------------------------- |
| Windows | [![windows][windows-2.6.1-badge]][windows-2.6.1-link] |
| Linux | [![latest-release][latest-release-badge]][latest-release-link] |
| macOS | [![latest-release][latest-release-badge]][latest-release-link] |
| PyPI library | [![PyPI-Server][pypi-badge]][pypi-link] |
| Anaconda cloud | [![Conda-Server][conda-badge]][conda-link] |
| Nightly build | Development build |
[windows-2.6.1-badge]: https://img.shields.io/badge/release-v.2.6.1-blue
[windows-2.6.1-link]: https://github.com/OctaDist/OctaDist/releases/tag/v.2.6.1
[latest-release-badge]: https://img.shields.io/github/release/octadist/octadist.svg
[latest-release-link]: https://github.com/OctaDist/OctaDist/releases/latest
[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
[dev-badge]: https://img.shields.io/travis/OctaDist/OctaDist/nightly-build.svg
**Branch:**
1. [master](https://github.com/OctaDist/OctaDist)
2. [nightly-build](https://github.com/OctaDist/OctaDist/tree/nightly-build)
## Git Clone
```sh
git clone https://github.com/OctaDist/OctaDist.git
git checkout nightly-build
git pull origin nightly-build
```
## Register for OctaDist
To get notified when we release new version of OctaDist, please register at https://cutt.ly/regis-octadist.
## OctaDist Forum
The users can post questions in our Google Groups: [OctaDist Forum](https://groups.google.com/g/octadist-forum)
## Citation
Please cite this project when you use OctaDist for scientific publication.
```
Ketkaew, R.; Tantirungrotechai, Y.; Harding, P.; Chastanet, G.; Guionneau, P.; Marchivie, M.; Harding, D. J.
OctaDist: A Tool for Calculating Distortion Parameters in Spin Crossover and Coordination Complexes.
Dalton Trans., 2021,50, 1086-1096. https://doi.org/10.1039/D0DT03988H
```
BibTeX
```
@article{Ketkaew2021,
doi = {10.1039/d0dt03988h},
url = {https://doi.org/10.1039/d0dt03988h},
year = {2021},
publisher = {Royal Society of Chemistry ({RSC})},
volume = {50},
number = {3},
pages = {1086--1096},
author = {Rangsiman Ketkaew and Yuthana Tantirungrotechai and Phimphaka Harding and Guillaume Chastanet and Philippe Guionneau and Mathieu Marchivie and David J. Harding},
title = {OctaDist: a tool for calculating distortion parameters in spin crossover and coordination complexes},
journal = {Dalton Transactions}
}
```
## 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][rk-link] (Thammasat University, Thailand)
- E-mail: rangsiman1993@gmail.com
- [Yuthana Tantirungrotechai][yt-link] (Thammasat University, Thailand)
- E-mail: yt203y@gmail.com
- [Phimphaka Harding][ph-link] (Walailak University, Thailand)
- E-mail: kphimpha@mail.wu.ac.th
- Guillaume Chastanet (University of Bordeaux, France)
- E-mail: Guillaume.Chastanet@icmcb.cnrs.fr
- Philippe Guionneau (University of Bordeaux, France)
- E-mail: Philippe.Guionneau@icmcb.cnrs.fr
- [Mathieu Marchivie][mm-link] (University of Bordeaux, France)
- E-mail: mathieu.marchivie@icmcb.cnrs.fr
- [David J. Harding][dh-link] (Walailak University, Thailand)
- E-mail: hdavid@mail.wu.ac.th
[rk-link]: https://rangsimanketkaew.github.io
[yt-link]: https://sites.google.com/site/compchem403/people/faculty/yuthana
[ph-link]: https://www.funtechwu.com/phimphaka-harding
[mm-link]: http://www.icmcb-bordeaux.cnrs.fr/spip.php?article562&lang=en
[dh-link]: https://www.funtechwu.com/david-j-harding
Raw data
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"keywords": "chemistry, computational chemistry, inorganic chemistry, crystallography, coordination complex, spin-crossover, octahedral distortion parameter, structural analysis, Molecular visualization",
"author": "Rangsiman Ketkaew et al.",
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"description": "[![Python package][github-action]][github-action-link]\n[![PyPI-Server][pypi-badge]][pypi-link]\n![Python Wheel][py-wheel-badge]\n![Code size][code-size]\n![Repo size][repo-size]\n![License][license]\n\n[![Github Download All releases][dl-all-badge]][dl-all-link]\n[![Github Download Latest version][dl-latest-badge]][dl-latest-link]\n![Platform][platform]\n\n[github-action]: https://github.com/OctaDist/OctaDist/actions/workflows/python-package.yml/badge.svg\n[github-action-link]: https://github.com/OctaDist/OctaDist/actions/workflows/python-package.yml\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.3.0.0/total.svg\n[dl-latest-link]: https://github.com/OctaDist/OctaDist/releases/tag/v.3.0.0\n[license]: https://img.shields.io/github/license/OctaDist/OctaDist\n[platform]: https://img.shields.io/conda/pn/rangsiman/octadist\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## 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 for 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## 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| Latest | ![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[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## 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 (104 MB)][download-win-exe-2.6.1]\n\n[Click Here to Download OctaDist-3.0.0-Win-x86-64.exe (320 MB)][download-win-exe-3.0.0]\n\n[download-win-exe-2.6.1]: https://github.com/OctaDist/OctaDist/releases/download/v.2.6.1/OctaDist-2.6.1-Win-x86-64.exe\n[download-win-exe-3.0.0]: https://github.com/OctaDist/OctaDist/releases/download/v.3.0.0/OctaDist-3.0.0-src-x86-64.exe\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**Note that OctaDist supports up to Python 3.9.**\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## Starting OctaDist\n\nThe following commands can be used to start OctaDist in different ways:\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 --format\n```\n\n## Supporting input format\n\n- CIF: `*.cif`\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## Running the tests: OctaDist as a package\n\n#### Example 1: Explicitly define atomic label and coordinates\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 = [\n [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]\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: Load external Cartesian coordinates file\n\n```python\nimport os\nimport octadist as oc\n\n# You can also import your input file, like this:\n\nfile = \"Multiple-metals.xyz\"\n\n# Then use coord.extract_file to extract all atomic symbols and coordinates,\n# and then use coord.extract_octa for taking the octahedral structure.\n\natom_full, coord_full = oc.io.extract_coord(file)\natom, coord = oc.io.extract_octa(atom_full, coord_full)\n\ndist = oc.CalcDistortion(coord)\nzeta = dist.zeta # 0.0030146365519487794\ndelta = dist.delta # 1.3695007180404868e-07\nsigma = dist.sigma # 147.3168033970211\ntheta = dist.theta # 520.6407679851042\n```\n\n#### Example 3: Display 3D structure of molecule\n\n```python\nimport os\nimport octadist as oc\n\nfile = \"Multiple-metals.xyz\"\n\natom_full, coord_full = oc.io.extract_coord(file)\n\nmy_plot = oc.draw.DrawComplex_Matplotlib(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/images/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## 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 |\n| -------------- | -------------------------------------------------------------- |\n| Windows | [![windows][windows-2.6.1-badge]][windows-2.6.1-link] |\n| Linux | [![latest-release][latest-release-badge]][latest-release-link] |\n| macOS | [![latest-release][latest-release-badge]][latest-release-link] |\n| PyPI library | [![PyPI-Server][pypi-badge]][pypi-link] |\n| Anaconda cloud | [![Conda-Server][conda-badge]][conda-link] |\n| Nightly build | Development build |\n\n[windows-2.6.1-badge]: https://img.shields.io/badge/release-v.2.6.1-blue\n[windows-2.6.1-link]: https://github.com/OctaDist/OctaDist/releases/tag/v.2.6.1\n[latest-release-badge]: https://img.shields.io/github/release/octadist/octadist.svg\n[latest-release-link]: https://github.com/OctaDist/OctaDist/releases/latest\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## 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## Register for OctaDist\n\nTo get notified when we release new version of OctaDist, please register at https://cutt.ly/regis-octadist.\n\n## OctaDist Forum\n\nThe users can post questions in our Google Groups: [OctaDist Forum](https://groups.google.com/g/octadist-forum)\n\n## Citation\n\nPlease cite this project when you use OctaDist for scientific publication.\n\n```\nKetkaew, R.; Tantirungrotechai, Y.; Harding, P.; Chastanet, G.; Guionneau, P.; Marchivie, M.; Harding, D. J.\nOctaDist: A Tool for Calculating Distortion Parameters in Spin Crossover and Coordination Complexes.\nDalton Trans., 2021,50, 1086-1096. https://doi.org/10.1039/D0DT03988H\n```\n\nBibTeX\n\n```\n@article{Ketkaew2021,\n doi = {10.1039/d0dt03988h},\n url = {https://doi.org/10.1039/d0dt03988h},\n year = {2021},\n publisher = {Royal Society of Chemistry ({RSC})},\n volume = {50},\n number = {3},\n pages = {1086--1096},\n author = {Rangsiman Ketkaew and Yuthana Tantirungrotechai and Phimphaka Harding and Guillaume Chastanet and Philippe Guionneau and Mathieu Marchivie and David J. Harding},\n title = {OctaDist: a tool for calculating distortion parameters in spin crossover and coordination complexes},\n journal = {Dalton Transactions}\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## 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- [Phimphaka Harding][ph-link] (Walailak University, Thailand)\n - E-mail: kphimpha@mail.wu.ac.th\n- Guillaume Chastanet (University of Bordeaux, France)\n - E-mail: Guillaume.Chastanet@icmcb.cnrs.fr\n- Philippe Guionneau (University of Bordeaux, France)\n - E-mail: Philippe.Guionneau@icmcb.cnrs.fr\n- [Mathieu Marchivie][mm-link] (University of Bordeaux, France)\n - E-mail: mathieu.marchivie@icmcb.cnrs.fr\n- [David J. Harding][dh-link] (Walailak University, Thailand)\n - E-mail: hdavid@mail.wu.ac.th\n\n[rk-link]: https://rangsimanketkaew.github.io\n[yt-link]: https://sites.google.com/site/compchem403/people/faculty/yuthana\n[ph-link]: https://www.funtechwu.com/phimphaka-harding\n[mm-link]: http://www.icmcb-bordeaux.cnrs.fr/spip.php?article562&lang=en\n[dh-link]: https://www.funtechwu.com/david-j-harding\n",
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