Welcome to Chemistream’s documentation!

Full release available soon

Table of Contents

• Introduction
  • Overview
  • Design
  • Remote Cluster Setup
• Underlying Projects and Packages
  • Makalii
  • STREAMM
  • 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
  • Base CS
  • 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
• Chemistream Base API documentation
  • Chemistream Analysis
  • Chemistream Workflow
  • Chemistream RDKitBase
• 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

• Search Page