Developing NWChemEx

The topics in this part focus on how to develop new modules 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,

• SDE 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
• C++ Development Workflow
  • Developing a Module without Submodules
  • Developing a Module with Submodule(s)
• Using IDEs to Develop NWX
  • VSCode