NWChemEx’s Developer Documentation

This documentation is aimed primarily at developers of NWChemEx. Broadly speaking this documentation focuses on:

• Project-wide design decisions

• Project-wide conventions

• Tips and tricks for developing with NWChemEX

• Tutorials related to tools closely associated with NWChemEx (e.g. git)

This documentation is meant to be a living document so please feel free to contribute.

Contents:

• NWChemEx Community
  • NWChemEx Community Guidelines for Pull Requests
  • NWChemEx Community Guidelines for Issues
  • NWChemEx Community FAQs
• Design Documentation
  • NWChemEx Philosophy
  • NWChemEx Visions
  • NWChemEx Ecosystem
  • Overall Design
  • Overall Design Justification
  • Energy Workflow
  • User Interface Design
  • FAQs
• Documenting NWChemEx
  • Writing Design Documentation
  • Writing API Documentation
  • Writing Developer Documentation
  • Writing Tutorials
  • reST Cheat Sheet
  • Contributing to NWChemEx Documentation
• NWChemEx Organization Conventions
  • Coding Conventions
  • Repository Conventions
• Developing NWChemEx
  • Preliminaries
  • Developing C++ Software
  • Developing Python Software
  • Using IDEs to Develop NWX
• Testing NWChemEx
  • Writing Unit Tests for NWChemEx
  • Writing Integration Tests for NWChemEx
  • Writing Performance Tests for NWChemEx
• Continuous Deployment
  • How NWX’s Continuous Integration (CI) Works
  • Documentation Deployment
• Additional Developer Resources
  • Using GitHub with NWChemEx
  • Recommended Development Resources
• References