A tour of the GPAW source code

Slides

• Overview
• What is GPAW?
• A simple example
• Modes
• Which mode?
• Important tools
• Installation with pip and PyPI
• Installing GPAW
• The first test
• Getting the source code
• Install from source
• Command-line interface
• Sub-commands
• Running python scripts
  • Serial
  • Using MPI
  • Submit to a queue
• Testing
• Bigger tests
• Gitlab CI
• Test summary
• C-code
• time-profile
• PAW-data, PP’s and basis sets
• The web-page
• Inside a gpw-file
• Parallelization distribution of data
• Last slide
• Extra stuff
  • Python -m trick
• Closing words

All slides in one