Software

As part of my research, I develop scientific software, mostly related to computational chemistry, high-throughput simulations, and chemical reaction networks. Below is a (probably incomplete) list of projects that I develop or contribute to.

	SimpleDirectedHypergraphs.jl Role: Lead Developer/Maintainer Description: SimpleDirectedHypergraphs.jl is a Julia package for directed hypergraph data structures. It builds off of SimpleHypergraphs.jl, which in turn implements the Graphs.jl interface.
	SimpleHypergraphs.jl Role: Contributor Description: A simple hypergraphs package for the Julia programming language.
	RNMC Role: Developer/Lead Maintainer Description: Reaction Network Monte Carlo (RNMC) is a collection of programs for Monte Carlo simulation of statistical mechanical systems heavily inspired by SPPARKS. RNMC is designed to run large numbers of simulations of a fixed system in parallel.
	Emmet Role: Developer Description: 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".
	MPcat Role: Lead Developer/Maintainer Description: 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.
	Molecular Reaction Networks (MR.Net or Mr. Network) Role: Developer Description: 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.
	Python Materials Genomics (pymatgen) Role: Contributor Description: A robust, open-source Python library for materials analysis.
	custodian Role: Contributor Description: A simple, robust and flexible just-in-time (JIT) job management framework written in Python which facilitates error checking, job management, and error recovery.
	atomate Role: Contributor Description: A software for computational materials science that contains pre-built workflows to compute and analyze the properties of materials.