amarkpayne

CanteraModeling

A tool for simulating and anaylzing kinetic mechanisms using Cantera

RMG-Py

Python version of the amazing Reaction Mechanism Generator (RMG).

18337

18.337 - Parallel Computing and Scientific Machine Learning

18337_class_project

Code for my Julia project for 18.337

ampayne_tools

Various Tools and Scripts Developed for Graduate Studies in Chemical Kinetics

ARC

ARC - Automatic Rate Calculator

AutoTST

AutoTST: A framework to perform automated transition state theory calculations

Cantera_Tools

Code for Simplifying Calculations with Cantera

cclib

Parsers and algorithms for computational chemistry logfiles

DifferentialEquations.jl

Multi-language suite for high-performance solvers of differential equations and scientific machine learning (SciML) components

linux510-qca6390

Arch/Manjaro Linux Kernel PKGBUILD with QCA6390 (AX500-DBS) support. Enables WiFi on Dell XPS 13" 9310.

lp_solve_python_3x

lpsolve python extension for python 2.x and python 3.x. The lpsolve extension is ported to python3.x so that it works on both python2.x and python3.x.

Mark_RMG_Files

molecool

MolSSI Workshop Tutorial

Molecular-Image-Recognition

Machine Learning Algorithm for Converting User-Drawn 2D Molecule Images into Graph Structures

RMG-database

The database of chemical parameters used with Reaction Mechanism Generator