Developing NWChemEx

The topics in this part focus on how to develop code for NWChemEx. The topics are concerned with literally writing the code. It is thus assumed that you understand:

• the basics of C++,

• how to build a C++ package,

• the basics of CMake,

• the basics of Python,

• PluginPlay topics such as property types and modules,

• how to write a module/property type,

• and the design of NWChemEx.

Contents:

• Preliminaries
  • Dependencies
  • Directory Structure
  • Toolchain File
• Developing C++ Software
  • C++ Development Workflow
• Developing Python Software
  • Python Development Workflow
• Using IDEs to Develop NWX
  • VSCode