Skip to main content

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

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Files for AaronTools, version 1.0b7
Filename, size File type Python version Upload date Hashes
Filename, size AaronTools-1.0b7-py3-none-any.whl (2.7 MB) File type Wheel Python version py3 Upload date Hashes View
Filename, size AaronTools-1.0b7.tar.gz (2.5 MB) File type Source Python version None Upload date Hashes View

Supported by

Pingdom Pingdom Monitoring Google Google Object Storage and Download Analytics Sentry Sentry Error logging AWS AWS Cloud computing DataDog DataDog Monitoring Fastly Fastly CDN DigiCert DigiCert EV certificate StatusPage StatusPage Status page