As part of my research, I develop scientific software, mostly aiming to solve problems related to computational chemistry, high-throughput simulations, and chemical reaction networks. Below are listed the main projects that I develop or contribute to.
Emmet is a toolkit of packages designed to build the Materials API. The Materials API is the specification of the Materials Project for defining and dissemenating “materials documents”.
Role: Lead Developer/Maintainer
An interface between the Schrodinger Python API and the Materials Project software suite, allowing for high-throughput transition-state searches and other DFT calculations using Jaguar and AutoTS.
A toolkit for the generation and analysis of large-scale computational chemical reaction networks, including graph-based pathfinding and high-performance stochastic (Monte Carlo) analysis.
A robust, open-source Python library for materials analysis.
A simple, robust and flexible just-in-time (JIT) job management framework written in Python which facilitates error checking, job management, and error recovery.
A software for computational materials science that contains pre-built workflows to compute and analyze the properties of materials.