Adding New Code to PSI4

• Ways to Add Code: Psi4NumPy, Plugins, Full Integration
  • Easier and more rapid development
  • Rapid initial development using Psi4NumPy
  • Avoiding the need to modify Psi4, using plugins
  • Incorporating code into PSI4
• Creating New Plugins
  • Modular Approach to Development
  • Creating a New Plugin
  • Creating a New Plugin Using a Conda Pre-compiled Binary
  • Files in a Plugin Directory
• Integrating New Features into PSI4
  • Overview of Required Steps
• Adding Methods to Driver
  • proc.py
  • Managed Methods
• Python Style
  • How to Ignore the Bots
• C++ Style
  • Prefer nullptr to 0 or NULL
  • Prefer std::make_shared to direct use of new
  • Prefer auto to explicit type declarations
  • Mark virtual functions in derived classes with override
  • Prefer GiB for memory printing
• FAQ
  • C++ Style in PSI4
  • Modules in PSI4
  • Interfacing with PSI4
  • Versioning PSI4
  • Releasing PSI4
  • Workflow
  • Miscellaneous