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Python tools for automating routine tasks encountered when running quantum chemistry computations.

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QChASM/AaronTools.py

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PyPI version Documentation Status

AaronTools.py

AaronTools provides a collection of tools for automating routine tasks encountered when running quantum chemistry computations.

These tools can be used either directly within a Python script using AaronTools objects, or via a series of command-line scripts.

Documentation

AaronTools documenation, including tutorials on the Python API, can be found on our Read-the-Docs Page.

Installation

  • with pypi: pip install AaronTools

See the installation guide for more details, including how to manually install from this GitHub repository.

Citation

If you use AaronTools, please cite:

V. M. Ingman, A. J. Schaefer, L. R. Andreola, and S. E. Wheeler "QChASM: Quantum Chemistry Automation and Structure Manipulation" WIREs Comp. Mol. Sci. 11, e1510 (2021)

Features

AaronTools has a wide variety of features that can be accessed through the Python API as well as command line scripts (CLSs). These features include, but are not limited to:

Features are explained in more detail in the documentation and in docstrings of the Python API.

Other Versions

ChimeraX Plugin

The majority of these features are also available with a graphical interface in the SEQCROW plugin for ChimeraX.

Perl

A Perl implementation of AaronTools is also available here. However, users are strongly urged to use the Python version since it has far more powerful features and, unlike the Perl version, will continue to be developed and supported.

Contact

If you have any questions or would like to discuss bugs or additional needed features, feel free to contact us at [email protected]