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Q-ChASM: Quantum Chemistry Automation and Structure Manipulation

Tools for automating computational quantum chemistry workflows

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  1. AaronTools.py AaronTools.py Public

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

    Python 63 10

  2. SEQCROW 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.

    Python 36 10

  3. AaronJr 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 col…

    Python

Repositories

Showing 6 of 6 repositories
  • AaronTools.py Public

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

    QChASM/AaronTools.py's past year of commit activity
    Python 63 GPL-3.0 10 12 1 Updated Nov 10, 2026
  • AaronTools Public

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

    QChASM/AaronTools's past year of commit activity
    Perl 10 2 1 0 Updated Nov 10, 2026
  • 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.

    QChASM/SEQCROW's past year of commit activity
    Python 36 GPL-3.0 10 13 0 Updated Oct 29, 2026
  • AaronTools-docs Public

    AaronTools documentation

    QChASM/AaronTools-docs's past year of commit activity
    HTML 1 GPL-3.0 1 0 0 Updated Sep 23, 2025
  • 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.

    QChASM/AaronJr's past year of commit activity
    Python 0 GPL-3.0 0 0 0 Updated Jan 21, 2022
  • Aaron Public

    AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.

    QChASM/Aaron's past year of commit activity
    Perl 16 GPL-3.0 11 1 0 Updated Jan 12, 2021