high-throughput-computing

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 grain boundary generation code

A stream processing framework for high-throughput applications.

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

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.

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