feat(make_sofq): add optional mcweights attribute to homogeneous_scatterer

Islam, Fahimarequested to merge
relaxing_parameters_and_modifying_vanadium_diffraction into main

Summary of Changes

  • Added optional mcweights parameter to make_sofq().
    • If provided, mcweights are written to the <homogeneous_scatterer> tag.
    • By default, mcweights attribute is omitted (backward compatible).
  • Updated vanadium_scatterer():
    • Default mode is now isotropic kernel without mcweights.
    • Added support for optional mcweights in isotropic mode.
    • Preserved phonon mode behavior with explicit DOS input.
  • No other functionality was changed.

Checklist

  • The MR has a clear and concise title
  • Code is self-documented and follows style guidelines.
  • Automated tests are written and pass successfully.
  • Regression tests (e.g. manually triggered system tests, manual GUI/tool tests, ...) are performed to make sure the MR does not break anything (when applicable)
  • Readme file is present and up-to-date.

Documentation Updates

  • Internal docstrings updated for make_sofq() and vanadium_scatterer().
  • External documentation not impacted.

Additional Notes

  • Both changes are backward compatible.
  • These updates make it possible to configure absorption, scattering, and transmission weights consistently across scatterer types.

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