Chemistream
0.60.0
Introduction
External links
Installing Chemistream
Setting-up Chemistream
HPC Cloud Images Available from Tech-X
Tutorials/Demos
Complex Remote P3HT Workflow Example
Release Notes
Chemistream
»
Welcome to Chemistream’s documentation!
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Welcome to Chemistream’s documentation!
Full release available soon
Table of Contents
Introduction
Overview
Design
Remote Cluster Setup
External links
Installing Chemistream
Mac OSX
Linux
Windows
Docker Desktop
Setting-up Chemistream
Initializing Chemistream
Amazon Web Services (AWS) Account Setup
Azure Account Setup
Local Setup
Private Clusters
HPC Cloud Images Available from Tech-X
CS + Alfabet
CS + GROMACS
CS + LAMMPS-multi-AWSEMMD
CS + LAMMPS-multi
CS + NWChem-multi
CS + NWChem+DDEC6-multi
CS + NWChem+LAMMPS-multi
CS + QMCPack-multi
CS + Dalton-multi
CS + rDock
CS + RLMolecule
CS + GraphEnv
CS + SPPARKS-multi-ALD
CS + SPPARKS-multi
CS + Tensorflow
CS + Tensorflow-GPU
Tutorials/Demos
Setup Remote HPC cluster with Chemistream app
Turnkey Simulation Workflows
Advanced Simulation Workflows
Compute Session Jupyterlab Tips
Coming Soon
Complex Remote P3HT Workflow Example
Calculate Electronic Coupling Between P3HT molecules in a thin-film
Release Notes
Version 0.60.0
Version 0.20.0
Version 0.12.1
Version 0.9.12
Version 0.9.10
Version 0.9.8
Version 0.9.1
Indices and tables
Index
Module Index
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