Design Documentation

This section focuses on documentation relating to the overall design philosophy and implementation of the NWChemEx package. The documentation is laid out to give you a top-down approach to the design. That is to say it starts very general and high-level, and as you progress through the design more details are added. The design documents in this section describe the overall project design, but do not specify how the components are designed. Consult the documentation of the individual components for details pertaining to their respective designs.

Contents:

• Design Philosophy
• NWChemEx Ecosystem
  • NWChemEx Use Cases
  • Overall Software Ecosystem
• Overall Design
  • NWChemEx Organization Overview
• Overall Design Justification
  • Why Object-Oriented Programming?
  • Sure it Looks Pretty, But is it Going to Scale?
  • Why is C++ the Primary Language of NWChemEx?
  • Why is the NWChemEx API Written in Python?
  • Why not Just Have One Giant Repo?
  • Why Do We Need PluginPlay?
  • Why Do We Need SimDE?
  • Why Do We Need ChemCache?
  • Why Do We Need Mokup?
  • Why are the Repositories Partitioned this Way?
• Energy Workflow
• FAQs
  • Overall Design
  • General