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.

	HyperGraphNeuralNetworks.jl Role: Developer/Lead Maintainer Description: HyperGraphNeuralNetworks.jl is a (hyper)graph neural network library written in Julia meant to be used with the machine learning library Lux.jl.
	mathlib Role: Contributor Description: Mathlib is a user maintained library for the Lean theorem prover. It contains both programming infrastructure and mathematics, as well as tactics that use the former and allow to develop the latter.
	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.