jjgoings

Binless weighted histogram analysis method (WHAM) aka multi-state Bennet acceptance ratio (MBAR) with the ability to combine umbrella sampling simulations with different restraints and project onto reaction coordinates other than ones sampled at

Language:PythonMIT6 20

gaussian_realtime_parse

parses output of gaussian realtime scf files

Language:PythonMIT3 30

gym-muller_brown

OpenAI Gym compatible environment for Reinforcement Learning on the Muller Brown potential energy surface

Language:PythonMIT2 20

cq_realtime

Python script to generate absorption spectrum from Chronus Quantum Real-Time Time-Dependent SCF jobs.

Language:PythonMIT1 20

cyclohexyl

Proton-Coupled Electron Transfer Drives Long-Range Proton Translocation in Bioinspired Systems. J. Am. Chem. Soc. 2019.

Language:DIGITAL Command Language1 20

psi4numpy

Combining Psi4 and Numpy for education and development.

Language:Jupyter NotebookBSD-3-Clause1 10

two-component_cubes

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

Language:Python1 20

Awesome-CV

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

Language:TeX010

cclib

Parsers and algorithms for computational chemistry logfiles

Language:PythonBSD-3-Clause010

chem-8950

Language:TeX020

dotfiles

Language:Vim ScriptGPL-3.0020

jjgoings

020

jjgoings.github.io

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new-haven-major-crimes

Scraping, cleaning, and exploring New Haven crime data.

Language:Python020

OpenFermion

The electronic structure package for quantum computers.

Language:PythonApache-2.0010

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.

Language:Jupyter NotebookApache-2.0000