Skip to content
@QChASM

Q-ChASM: Quantum Chemistry Automation and Structure Manipulation

Tools for automating computational quantum chemistry workflows

Pinned Loading

  1. AaronTools.py Public

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

    Python 46 8

  2. 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 26 6

  3. 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.

    Python 46 GPL-3.0 8 10 0 Updated Mar 20, 2025
  • 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 26 GPL-3.0 6 6 0 Updated Mar 11, 2025
  • AaronTools-docs Public

    AaronTools documentation

    HTML 1 GPL-3.0 1 0 0 Updated Jan 17, 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.

    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.

    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.

    Perl 16 GPL-3.0 11 1 0 Updated Jan 12, 2021

Top languages

Loading…

Most used topics

Loading…