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ase

A fork from `https://gitlab.com/ase/ase.git`

autokin-review-paper

autotst

cantera

Chemical kinetics, thermodynamics, and transport tool suite

cardcombo

chemical_vae

Code for 10.1021/acscentsci.7b00572, now running on Keras 2.0 and Tensorflow

chemked-database

Database of ChemKED files for fundamental combustion experiments

chme4510

comparison

conformer

covid-19

Novel Coronavirus (COVID-19) Cases, provided by JHU CSSE

deep-drug-coder

A tensorflow.keras generative neural network for de novo drug design, first-authored in Nature Machine Intelligence while working at AstraZeneca.

fake-cantera

A "lite" version of Cantera used for getting AutoTST to work on XSEDE. NOT RECOMMENDED FOR ANY OTHER USE!

flask-framework

Basic template for using Flask on Heroku

hotbit

ASE density-functional tight-binding calculator

importer-website

A Django-powered website for Reaction Mechanism Generator (RMG)

kineticmodelssite

a django site for kinetic models

nplotter

nplotter: a fun way to visualize Spotify listening data

nwchem

NWChem: Open Source High-Performance Computational Chemistry

profiling-conformers

pyked

Python interface to the ChemKED database format

pyteck

Automatically test chemical kinetic models using experimental data

ringdecomposerlib

Open Source Implementation of the Unique Ring Families Algorithm (Cheminformatics)

rmg-database

The database of chemical parameters used with Reaction Mechanism Generator

rmg-py

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

scratch_test

This is a grouping of log files from discovery. Useful for testing the progressMetering ipython notebook.

serotonin_transport

slurmexamples

Example files and module requirements for running SLURM in the West group

symmetry

test

test