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

Computational Chemistry Input Generator

Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.

A tool to select a subset of most representative conformers from a large conformational ensemble.

Reaction Pathway Database

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.