The Sci-GaIA E-Research Hackfest in Addis Ababa

Real time monitoring and visualization of Amber MD simulations

Calculate corrections to thermochemical data from Gaussian output files

casscf-tete helps you build your input decks for GAMESS CAS-SCF calculations.

A set of tools developed with pyssian (https://github.com/maserasgroup-repo/pyssian) to automate some tasks related with Gaussian files.

Python and Shell scripts related to the plots on the manuscript- Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts"

A module, `coordgaus`, to extract the optimized coordinates from a (gaus) .log output file.

A computational chemistry course for pre-college and pre-calculus students, with code.

Data used for testing overreact. Includes data related to a manuscript in preparation.

Dr. Alexey Orlov's personal website.

A Computational Chemistry News Twitter Bot which runs daily and posts one updated news in Twitter (using tweepy)

Gaussian software job automation. But can be modified for other computational softwares also.

Chef Mike's Nanome Plugin Cookbook

Pyssian is an object oriented library for parsing Gaussian logfiles and input files which aims to facilitate the everyday scripting of computational chemists using Gaussian.

Workflow tools for high-throughput QC calculations

TCCM's xTB code

Library for reading and writing chemistry files

Searching for structural similarities across billions of molecules in milliseconds

Python input file generators for Avogadro 2