SimEx development towards WP5 deliverables

[JunCEEE]

• A new clean repository? 

  • Yes.
  • Focus on data generation calculators.

• A template to start with?

  • SimEx-Data API
    • Decide which converter to implement based on the input and output
    • Data reading
      • openbabel
      • WPG/SRW
    • Data writing
      • openpmd-api

• Standard python package structure

  • Repository
    • SimEx-Lite
      • Calculators inherit from libpyvinyl
        • WavefrontCalculator
          • Extract the wavefront data from the data repository
      • Parameters
    • Test
    • Doc

• Backengines? Where to put?

  • Two options
    • As conda package.
    • As git submodules.
  • WPG
    • Standard beamline setup.
      • Precalculated wavefront.
      • Well-defined parameters
      • XPD database
  • pysingfel
  • crystfel
  • GROMACS
  • XMDYN (Drop)
    • Data format support in

• General usage

  • SimEx-lite users should be able to plug in their own photon-matter interactor and diffraction calculator.
  • Wavefront comes from the wavefront repositories.
  • It also accepts WPG/SRW output.