TAO Package in Python
A Toolkit to Assist ONIOM Calculations, in Python
Github Repository:
PyTAO
A toolkit to assist ONIOM calculation, in Python
Overview
This Python package is translated from the original TAO package by Peng Tao and H. Bernhard Schlegel, which was written in Perl.
Design
The TAO package is designed to assist in the different stages of an ONIOM QM/MM study of biomolecules, including input file preparation and checking, job monitoring, production calculations, and results analysis.
Translation
Originally written in Perl, the package is now translated to Python 3 for a more convenient development experience for the users of the TAO package due to the popularity of Python, and to incentivize open-source contribution with future implementation of new functionalities.
Tutorial
You can find the Jupyter notebook of this package HERE, where you can execute the python script that is based on the tutorial of the original package.
Documentation
You can find the documentation of each of the functions of the Python TAO package in the [taopackage_python/docs] folder, where the md and html files of each function is auto-generated from pydoc. You can also run python <TAO_package_function>.py -h for the same documentation in your command line.
Open Source Contribution
If you would like to contribute to the development of this package, please feel free to open an issue or a pull request in the GitHub repository. All contributions are welcome, and I will be happy to review and merge them into the main branch.