high-throughput-computing

There are 4 repositories under high-throughput-computing topic.

boinc
BOINC / boinc
Open-source software for volunteer computing and grid computing.
boinc distributed-computing volunteer-computing high-performance-computing citizen-science scientific-computing grid-computing science high-throughput-computing php c-plus-plus hacktoberfest android java kotlin
Language:PHP 2213
RadonPy / RadonPy
RadonPy is a Python library to automate physical property calculations for polymer informatics.
modeling polymer simulation molecular-dynamics molecular-dynamics-simulation data-driven-design data-science high-throughput-computing lammps materials-informatics materials-science polymer-simulation psi4 rdkit polymer-informatics
Language:Python 207
autoatml / autoplex
Code for automated fitting of machine learned interatomic potentials.
atomistic-machine-learning atomistic-modelling atomistic-simulations high-throughput-computing machine-learned-interatomic-potentials ml-potentials mlips
Language:Python 76
lwa-project / bifrost
A stream processing framework for high-throughput applications.
gpu pipeline python cpp bifrost high-throughput-computing high-performance-computing astronomy radio-astronomy cuda
Language:Python 69
oekosheri / GB_code
A grain boundary generation code
linear-algebra crystallography high-throughput-computing grain-boundaries python
Language:Python 65
htcondor / htmap
High-Throughput Computing in Python, powered by HTCondor
distributed-computing high-throughput-computing htcondor python
Language:Python 33
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.
aws batch cloud-computing containers digital-twins docker eks high-performance-computing high-throughput-computing hpc kubernetes lambda machine-learning-framework mlops orchestration-framework simulations
Language:Python 32
molmd / mispr
A software for automating materials science computations
database density-functional-theory high-throughput-computing materials-informatics materials-science molecular-dynamics python
Language:Python 31
pycondor / pycondor
Build and submit workflows to HTCondor in Python
htcondor python high-throughput-computing workflow distributed-computing
Language:Python 24
12HuYang / GridFree
An App counts the number of components in an image.
high-throughput-computing k-means pca python seed-count seedsize-measure
Language:Python 22
npavlovikj / ProkEvo
ProkEvo - an automated, reproducible, and scalable framework for high-throughput bacterial population genomics analyses.
bacterial-genome-analysis pegasus-workflow-management high-performance-computing high-throughput-computing osg
Language:Jupyter Notebook 18
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 high-throughput-computing materials-genome materials-science reaction-network schrodinger
Language:Python 13
BOINC / boinc-autodock-vina
boinc autodock-vina science distributed-computing scientific-computing high-performance-computing citizen-science volunteer-computing grid-computing high-throughput-computing
Language:C++ 8
ElphonPy
condmatr / ElphonPy
Python Interface for Quantum Espresso and EPW codes.
electron-phonon epw python qe quantum-espresso jupyterlab high-throughput-computing postprocessing preprocessing
Language:Python 8
hachmannlab / chemhtps
ChemHTPS is an automated high-throughput screening platform for generating materials and chemical data
molecular-modelling quantum-mechanics high-throughput-computing material-informatics
Language:Python 6
SmartDataInnovationLab / spark.condor
Submit file and shell script to start Apache Spark in standalone mode on HTCondor
htcondor spark batch-processing scheduler high-throughput-computing
Language:Shell 5
rashatwi / mispr-dataset
Materials property datasets using high-throughput DFT simulations
dft mispr nmr redox computational-chemistry high-throughput-computing high-throughput-data-analysis bde
3
kumaranu / quacc_tests
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.
fireworks newtonnet quacc sella atomic-simulation-environment hessian-matrix high-throughput-computing mongodb transition-states
Language:Python 2
ledatelescope / bifrost_tutorial
A collection of examples that show how to use various features in the Bifrost framework.
astronomy bifrost cpp cuda gpu high-performance-computing high-throughput-computing pipeline python radio-astronomy
2
poshtkohi / dotgrid
A .NET-based middleware for Grid and Cloud Computing
cloud-computing cluster-computing csharp dotnet grid-computing security supercomputing threading cryptographic-accelerator cryptography dotgrid file-transfer-protocol high-throughput-computing software-engineering
Language:C# 1
edukait / laocoon
High-throughput image analysis for automatic cell counting.
counting-cells fucci-cells high-throughput-computing computer-vision
Language:Python 0
githubfoam / openhpc-sandbox
openhpc
hpc-cluster high-performance-computing high-throughput-computing benchmark pipeline
Language:Shell
MatthewWolff / CHTC
A series of scripts used for transferring and validating files with gluster, and for submitting condor jobs
bioinformatics chtc high-throughput-sequencing high-throughput-computing bash bash-scripting
Language:Shell
rlan / htcondor
HTCondor configuration for GPU jobs
htcondor gpu-computing high-throughput-computing configuration
Language:Python
SpaceCowboyLive / Roam
A blockchain project for mobile phones to decentralize mining and distribute trust.
distributed-computing grid-computing high-throughput-computing cryptocurrency mobile mobile-app