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README_FIRST
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######################################################
OctaDist Copyright (C) 2019 Rangsiman Ketkaew et al.
######################################################
Program Info
============
program_name = OctaDist (Octahedral distortion calculator)
program_version = 3.0.0
program_release = 2021
Citation
========
If your work has been done by OctaDist, please cite us as following
OctaDist - A tool for calculating distortion parameters in coordination complexes.
https://octadist.github.io
Install and Run
===============
1. Run "CheckPyModule.py" to check if your system has the python packages that required for OctaDist.
$ cd OctaDist-3.0.0-src-x86-64
$ python CheckPyModule.py
If any required packages has not been installed, run command:
$ pip install -r requirements.txt
2. Build source code
$ python setup.py build
$ python setup.py install
$ python setup.py test
3. Run OctaDist - GUI
$ octadist
4. Run OctaDist - command line
$ octadist_cli
Requirements
============
- Python >=3.7
- numpy
- matplotlib
- sciPy
- rmsd
- plotly
- pymatgen <= 2021.3.3
+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
If you have any problem, please submit your issues on OctaDist Github.
https://github.com/OctaDist/OctaDist
Rangsiman Ketkaew (Thammasat University, Thailand)
E-mail: [email protected]