Joshua Goings's repositories
McMurchie-Davidson
do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals
chem_interp
use interpretable machine learning to explain chemical reactions
gaussian_realtime_parse
parses output of gaussian realtime scf files
gym-muller_brown
OpenAI Gym compatible environment for Reinforcement Learning on the Muller Brown potential energy surface
cq_realtime
Python script to generate absorption spectrum from Chronus Quantum Real-Time Time-Dependent SCF jobs.
cyclohexyl
Proton-Coupled Electron Transfer Drives Long-Range Proton Translocation in Bioinspired Systems. J. Am. Chem. Soc. 2019.
two-component_cubes
Python script to prepare complex, two-component Gaussian cube files to be read by GaussView or Pymol, etc.
Awesome-CV
:page_facing_up: Awesome CV is LaTeX template for your outstanding job application
new-haven-major-crimes
Scraping, cleaning, and exploring New Haven crime data.
OpenFermion
The electronic structure package for quantum computers.
QC-App-Oriented-Benchmarks
QED-C: The Quantum Economic Development Consortium provides these computer programs and software for use in the fields of quantum science and engineering.
Tangelo
Tools developed for running end-to-end chemistry workflows on quantum computers and simulators.
tequila
Rapid development of novel quantum algorithms
trump-covid-briefings
What does Trump talk about when he talks about COVID-19? (A natural language processing exploration.)
YaleCompChem
Submit Gaussian16 jobs on Grace specifically for CHEM426/526