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Spectra normalizer

Jose Pizarro requested to merge 1506-spectra-normalizer into develop

List of changes #1506 (closed):

  • Changed ParticleHoleExcitations to XS workflow name.
  • Added methodology in ElectronicStructureProvenance.
  • Added intensities_units for Spectra.
  • Added SpectraNormalizer.
    • Added provenance for spectra pointing to the specific method.photon section.
    • Added provenance for spectra in case of being in an XS workflow pointing to method.bse section of each corresponding task.
  • New result class for This contains:
    • type to identify the type of spectra obtained.
    • label to differentiate between experiment or computation.
    • n_energies, energies, intensities, intensities_units as the axes of the data.
    • provenance pointing to SpectraProvenance(ProvenanceTracker). This contains two sub sections, eels, electronic_structure. The idea would be to extend this.
  • Moved certain definitions and normalization from the EELSDB parser to here (
  • Added resolve_spectra and xs_workflow_properties in ResultsNormalizer.
  • Modified the visualization side to get the new data. Also modified names from EELS to Spectroscopic.

This MR is dependent on the merge of !1261 (merged).

The current SpectraNormalizer looks a bit empty right now, but my plan is to extend it soon. Should I move the EELSDB normalization to there? In any case, let me know what you think; maybe there is a better / more convenient solution for this.


  • Fix testing and clean up.
  • Define a normalization similar to the plot for DOS.
  • Move label inside provenance. No, provenance.label contains other information that cannot be overwritten.
  • Use label to identify each line or plot: comp. 1 or exp. 1.
  • Use type to title each plot.
  • Populate where X=electronic, vibrational, structural according to the type of spectra (e.g., XAS should be repeated in electronic, XRD in structural, etc.). This is something I talked with Luca. TODO in another merge request.
  • Define FilterMenu Spectroscopic and move EELS below it. Spectroscopic will be clickable and contain label inside. I need some feedback here. TODO in another merge request.
  • Develop ref for plot labels pointing to the specific provenance of the property (if available). TODO in another merge request.
Edited by Jose Pizarro

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