Skip to content
@QChASM

Q-ChASM: Quantum Chemistry Automation and Structure Manipulation

Tools for automating computational quantum chemistry workflows

Pinned Loading

  1. AaronTools.py AaronTools.py Public

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

    Python 45 8

  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 22 6

  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 45 GPL-3.0 8 4 0 Updated Dec 18, 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.

    QChASM/SEQCROW’s past year of commit activity
    Python 22 GPL-3.0 6 6 0 Updated Dec 12, 2024
  • AaronTools-docs Public

    AaronTools documentation

    QChASM/AaronTools-docs’s past year of commit activity
    HTML 1 GPL-3.0 1 0 0 Updated Dec 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.

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

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

    QChASM/AaronTools’s past year of commit activity
    Perl 9 2 0 0 Updated Jan 12, 2021
  • 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 15 GPL-3.0 11 1 0 Updated Jan 12, 2021

Top languages

Loading…

Most used topics

Loading…