Welcome to GCMCWorkflow’s documentation!

Welcome to the documentation for GCMCWorkflow, a package for automating Grand Canonical Monte Carlo sampling of porous materials.

Contents:

• Welcome to GCMCWorkflow’s documentation!
• Installing GCMCWorkflow
  • Installing the GCMCWorkflow package
  • Setting up a Launchpad
  • Setting up required drivers
• GCMCWorkflow tutorial
  • Preparing input files
  • Preparing the spec file
  • Submitting work to LaunchPad
  • Inspecting the Workflow
  • Running our Workflow
  • Checking our results
• Notes on using in practice
• Method descriptions
  • Equilibrium finding
  • Automatic Runlength
  • Crash Recovery