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high-throughput-computing

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boinc

BOINC /boinc

Open-source software for volunteer computing and grid computing.

android kotlin java php science c-plus-plus distributed-computing scientific-computing high-performance-computing boinc citizen-science hacktoberfest volunteer-computing grid-computing high-throughput-computing

UpdatedDec 18, 2025
PHP

RadonPy /RadonPy

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

data-science polymer simulation modeling molecular-dynamics molecular-dynamics-simulation lammps rdkit materials-science materials-informatics data-driven-design polymer-simulation high-throughput-computing psi4 polymer-informatics

UpdatedDec 8, 2025
Python

SlinkyProject /slurm-operator

Run Slurm on Kubernetes. A Slinky project.

kubernetes hpc slurm high-performance-computing helm-charts slinky high-throughput-computing slurm-workload-manager k8s-operator schedmd

UpdatedDec 17, 2025
Go

autoatml /autoplex

Code for automated fitting of machine learned interatomic potentials.

atomistic-simulations high-throughput-computing atomistic-machine-learning atomistic-modelling machine-learned-interatomic-potentials ml-potentials mlips

UpdatedDec 15, 2025
Ruby

oekosheri /GB_code

A grain boundary generation code

python linear-algebra crystallography high-throughput-computing grain-boundaries

UpdatedSep 12, 2023
Python

lwa-project /bifrost

A stream processing framework for high-throughput applications.

python pipeline cpp astronomy gpu cuda bifrost high-performance-computing radio-astronomy high-throughput-computing

UpdatedDec 15, 2025
Python

aws-samples /twingraph

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.

docker kubernetes aws lambda hpc containers orchestration-framework batch high-performance-computing cloud-computing simulations high-throughput-computing mlops eks machine-learning-framework digital-twins

UpdatedAug 9, 2024
Python

htcondor /htmap

High-Throughput Computing in Python, powered by HTCondor

python distributed-computing htcondor high-throughput-computing

UpdatedJan 8, 2024
Python

molmd /mispr

A software for automating materials science computations

python database molecular-dynamics density-functional-theory materials-science materials-informatics high-throughput-computing

UpdatedOct 22, 2025
Python

pycondor /pycondor

Build and submit workflows to HTCondor in Python

python workflow distributed-computing htcondor high-throughput-computing

UpdatedAug 30, 2023
Python

12HuYang /GridFree

An App counts the number of components in an image.

python pca k-means high-throughput-computing seed-count seedsize-measure

UpdatedJul 18, 2023
Python

FANS

DataAnalyticsEngineering /FANS

FANS: an open-source, efficient, and parallel FFT-based homogenization solver designed to solve microscale multiphysics problems.

cpp nonlinear high-performance-computing fast-fourier-transform microstructure multi-physics multiscale-simulation high-throughput-computing finite-element-method hyperelasticity image-based homogenization mpi-parallelization fft-based-homogenization multi-physics-and-multiscale

UpdatedDec 17, 2025
C++

npavlovikj /ProkEvo

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

high-performance-computing osg high-throughput-computing bacterial-genome-analysis pegasus-workflow-management

UpdatedAug 16, 2021
Jupyter Notebook

espottesmith /MPcat

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.

chemistry reaction-network materials-science schrodinger high-throughput-computing materials-genome

UpdatedApr 8, 2024
Python

ElphonPy

condmatr /ElphonPy

Python Interface for Quantum Espresso and EPW codes.

python electron-phonon jupyterlab preprocessing quantum-espresso qe postprocessing high-throughput-computing epw

UpdatedApr 9, 2025
Python

hachmannlab /chemhtps

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

quantum-mechanics high-throughput-computing material-informatics molecular-modelling

UpdatedAug 2, 2020
Python

BOINC /boinc-autodock-vina

science distributed-computing scientific-computing high-performance-computing boinc citizen-science volunteer-computing grid-computing high-throughput-computing autodock-vina

UpdatedJun 14, 2024
C++

SmartDataInnovationLab /spark.condor

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

spark scheduler htcondor batch-processing high-throughput-computing

UpdatedOct 21, 2018
Shell

maitreyo18 /Fine-tuned-Perovs-IAP-for-Unified-Perovskite-Structure-Optimization

Fine-tuning M3GNet-IAP on Mannodi group HT-DFT dataset

dft high-throughput-computing fine-tuning mlip

UpdatedNov 27, 2025
Jupyter Notebook

rashatwi /mispr-dataset

Materials property datasets using high-throughput DFT simulations

dft redox computational-chemistry nmr bde high-throughput-computing high-throughput-data-analysis mispr

UpdatedAug 2, 2022

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