Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.

A distributed compute and database platform for quantum chemistry.

Quantum chemistry program executor and IO standardizer (QCSchema).

Geometry optimization code that includes the TRIC coordinate system

Free End Adaptive Nudged Elastic Band method for locating transition states in minimum energy path calculation

code for single-ended and double-ended molecular GSM

python code for Multi-Coordinate Driving (MCD) method

Mail hosting made simple

Ansible is a radically simple IT automation platform that makes your applications and systems easier to deploy and maintain. Automate everything from code deployment to network configuration to clo…

Nix, the purely functional package manager

Ten Simple Rules for Writing Dockerfiles for Reproducible Data Science

Reproducible Computational Environments using Containers

Windows inside a Docker container.

molecular point group symmetry lib

SciFT (Scientific Fortran Tools)

This is the repository corresponding to the TS-tools project.

Pure Data - a free real-time computer music system

The geospatial toolkit for redistricting data.

Districting Examples using Python, Gurobi, NetworkX, and GeoPandas

Direct-to-SVG small molecule drawer.

M3C (Microcanonical Metropolis Monte-Carlo)

🤗 Transformers: State-of-the-art Machine Learning for Pytorch, TensorFlow, and JAX.

Entropy Search for Information-Efficient Global Optimization - JMLR v13

A curated collection of diagramming tools used by leading software engineering teams

A collection of Python codes to calculate physical properties from molecular dynamics simulations.

Molecular Processing Made Easy.

On-the-fly calculation of Transport Properties