Open-source software for volunteer computing and grid computing.

RadonPy is a Python library to automate physical property calculations for polymer informatics.

Run Slurm on Kubernetes. A Slinky project.

Code for automated fitting of machine learned interatomic potentials.

A stream processing framework for high-throughput applications.

A grain boundary generation code

High-Throughput Computing in Python, powered by HTCondor

TwinGraph is a Python framework for distributed container orchestration using Kubernetes clusters, Docker Compose/Swarm or cloud resources on AWS (AWS Lambda, AWS Batch, Amazon EKS). Applications include high-throughput simulations, simulation-driven optimization, Digital Twins and machine learning.

A software for automating materials science computations

Build and submit workflows to HTCondor in Python

An App counts the number of components in an image.

ProkEvo - an automated, reproducible, and scalable framework for high-throughput bacterial population genomics analyses.

An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution of Jaguar and AutoTS calculations for molecular thermodynamics and kinetics.

Python Interface for Quantum Espresso and EPW codes.

ChemHTPS is an automated high-throughput screening platform for generating materials and chemical data

Submit file and shell script to start Apache Spark in standalone mode on HTCondor

Materials property datasets using high-throughput DFT simulations

A collection of examples that show how to use various features in the Bifrost framework.

This repository contains wrapper scripts for running transition state and IRC (Intrinsic Reaction Coordinate) calculations using Sella and IRC ASE optimizers for the Sella package.