Tools for measuring and manipulating molecular structures
Project description
AaronTools.py
This Python implimentation of 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.
See the Wiki for installation and usage.
A description of the Python AaronTools implementation is described in "QChASM: Quantum Chemistry Automation and Structure Manipulation" WIREs Comp. Mol. Sci. (in press, 2021).
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.
Citation
If you use the Python AaronTools, please cite: "QChASM: Quantum Chemistry Automation and Structure Manipulation" WIREs Comp. Mol. Sci. (in press, 2021)
Contact
If you have any questions, feel free to contact us at qchasm@uga.edu
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