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:
- NWChemEx Philosophy
- NWChemEx Visions
- NWChemEx Ecosystem
- Overall Design
- 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?
- Design of the Python Binding Architecture
- 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?
- Why Does NWChemEx Rely on Two Tensor Libraries?
- Energy Workflow
- User Interface Design
- FAQs