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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

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  • A tour of the GPAW source code
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