A stream processing framework for high-throughput applications.
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Updated
May 29, 2024 - Python
A stream processing framework for high-throughput applications.
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
Python Interface for Quantum Espresso and EPW codes.
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.
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.
High-Throughput Computing in Python, powered by HTCondor
RadonPy is a Python library to automate physical property calculations for polymer informatics.
A grain boundary generation code
Build and submit workflows to HTCondor in Python
An App counts the number of components in an image.
ChemHTPS is an automated high-throughput screening platform for generating materials and chemical data
HTCondor configuration for GPU jobs
High-throughput image analysis for automatic cell counting.
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