SCALE-MS Framework for Adaptive Ensemble Simulations

Design documentaiton, API, data interchange, protocol specifications, and reference implementation for data flow driven molecular simulation management and analysis.

• Installation and configuration
  • Basic
  • RADICAL Pilot (RP)
• SCALE-MS invocation
  • Command line execution
  • Execution Modules
  • Pure Python execution
• User Guide
  • Getting Started
  • Idioms
  • Python interface
• Developer Documents
  • Execution middleware layer
  • Managed Data Model
  • scalems.radical execution
  • Testing
  • Design Documents
• Python package reference
  • Object model
  • Interfaces
  • Execution Module
  • Entry point
  • Basic functions
  • Dynamic functions
  • Data shaping functions
  • Helpers
  • Speculative functions
  • Base classes
  • Logging
  • Exceptions
• Terms and concepts
  • High level terms and concepts
  • Development and implementation

These document drafts are maintained at https://github.com/SCALE-MS/scale-ms/ and published online at https://scale-ms.readthedocs.io/