Q-ChASM: Quantum Chemistry Automation and Structure Manipulation

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6 repositories

AaronTools.py
Public
Python tools for automating routine tasks encountered when running quantum chemistry computations.
dft density-functional-theory gaussian computational-chemistry compchem quantum-chemistry thermochemistry vibrational-entropies psi4 quasi-harmonic-approximation
Python
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GNU General Public License v3.0
•8•45•4•0•Updated Dec 29, 2024Dec 29, 2024
SEQCROW
Public
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
gui density-functional-theory molecular-graphics quantum-chemistry graphical-user-interface catalysis sterimol steric-parameters ucsf-chimerax quantum-chemistry-automation
Python
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GNU General Public License v3.0
•6•22•6•0•Updated Dec 29, 2024Dec 29, 2024
AaronTools-docs
Public
AaronTools documentation
HTML
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GNU General Public License v3.0
•1•1•0•0•Updated Dec 6, 2024Dec 6, 2024
AaronJr
Public
A command line interface for generating flexible computational quantum chemistry workflows, submitting jobs to HPC queueing systems, monitoring job progress, automatically resolving errors, and collecting results.
automation density-functional-theory quantum-chemistry quantum-chemistry-automation
Python
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GNU General Public License v3.0
•0•0•0•0•Updated Jan 21, 2022Jan 21, 2022
AaronTools
Public
Perl tools for automating routine tasks encountered when running quantum chemistry computations.
Perl
•2•9•0•0•Updated Jan 12, 2021Jan 12, 2021
Aaron
Public
AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
density-functional-theory catalysis quantum-chemistry-automation
Perl
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GNU General Public License v3.0
•11•15•1•0•Updated Jan 12, 2021Jan 12, 2021