Software Development

The vast computational power available to scientists today has made running high-level calculations easier than ever before, but the software that most researchers use is grossly inadequate for the scientific challenges that they face. I’m involved in a number of projects that aim to empower computational chemists through powerful and easy-to-use tools.

With Eugene Kwan, I develop and maintain cctk, a computational chemistry toolkit that essentially provides a Python API to several popular quantum chemistry packages. Using cctk, you can easily analyze completed output files, extract key data, modify geometries, and resubmit additional jobs, vastly amplifying researcher productivity.

I’m also developing presto, a cctk-based package for running and analyzing ab initio molecular dynamics simulations. Although presto is still in a relatively inchoate stage of development, I’ve found it to be very useful in a number of projects.

I’ve also worked on a number of smaller projects:

I wrote quick-fuoss, a package that estimates ion-pair dissociation constants in various solvents.
As a part of our collaboration with Merck to study reaction generality, I authored chromatics, a package to perform intelligent chromatographic peak deconvolution.
I’ve also contributed a number of speed optimizations to PyQuiver, a package for calculating kinetic isotope effects.