jjgoings Goto Github PK

awesome-cv

:page_facing_up: Awesome CV is LaTeX template for your outstanding job application

cclib

Parsers and algorithms for computational chemistry logfiles

chem-8950

chem_interp

use interpretable machine learning to explain chemical reactions

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.

davidson

davidson iterative diagonalizer

dotfiles

gaussian_matrix_parser

Extracts matrices from Gaussian log files and writes them to a text file.

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

jjgoings

jjgoings.github.io

mcmurchie-davidson

do a simple closed shell Hartree-Fock using McMurchie-Davidson to compute integrals

new-haven-major-crimes

Scraping, cleaning, and exploring New Haven crime data.

nfl-colley-method

program to rank NFL teams using the Colley Method

nflranking

Program to rank NFL teams for a given season and timeframe

openfermion

The electronic structure package for quantum computers.

pade

do the Fourier transform using the method of Padé approximants

psi4numpy

Combining Psi4 and Numpy for education and development.

pyqchem

Python quantum chemistry (experimental and test routines)

pyquante2

Python Quantum Chemistry Reloaded. This is a rewrite of the standard PyQuante program to clean up things that have been nagging me.

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.

rlci

reinforcement learning configuration interaction

scipy

Scipy library main repository

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.)

two-component_cubes

Python script to prepare complex, two-component Gaussian cube files to be read by GaussView or Pymol, etc.

verlet

constant temperature single-particle dynamics in one or two dimensions