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Python implementation of AaronTools
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Rings renamed RingFramgent to Ring; can have non-H atoms on ring walk Jan 17, 2020
Substituents substituent atoms ordered properly Nov 13, 2019
bin added option to print csv Feb 13, 2020
test Fix failing test Feb 6, 2020
utils fixed some bugs in from_string Jan 29, 2020
.gitignore Testing update Nov 15, 2019
README.md Update README.md Nov 7, 2019
__init__.py initial commit Feb 7, 2019
atoms.py Merge branch 'master' of https://github.com/QChASM/AaronTools.py Feb 6, 2020
bond_data.json initial commit Feb 7, 2019
calculated_bond_lengths.json testing improvements Nov 13, 2019
catalyst.py Merge branch 'master' of https://github.com/QChASM/AaronTools.py Feb 6, 2020
comp_output.py added cls for thermochemistry Feb 12, 2020
component.py Merge branch 'master' of https://github.com/QChASM/AaronTools.py Feb 6, 2020
const.py Merge branch 'master' of https://github.com/QChASM/AaronTools.py Feb 6, 2020
fileIO.py other info is now saved in FileReader.all_geom for log files Feb 11, 2020
geometry.py Fix failing test Feb 6, 2020
job_control.py json encoding/decoding for AaronTools objects Mar 2, 2019
json_extension.py Testing update Nov 15, 2019
new_fileIO.py Bug fixes and testing updates related to RMSD fixes Apr 12, 2019
ring.py improvements to structure editing cls; moved from_string methods Jan 23, 2020
substituent.py improvements to structure editing cls; moved from_string methods Jan 23, 2020
trajectory.py fix translate cls bugs; trajectory uses scipy Jan 17, 2020

README.md

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 Perl implementation of AaronTools is also available here.

If you have any questions, feel free to contact us at catalysttrends@uga.edu

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