Spectra normalizer
List of changes #1506 (closed):
- Changed
ParticleHoleExcitations
toXS
workflow name. - Added
methodology
inElectronicStructureProvenance
. - Added
intensities_units
forSpectra
. - 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.
- Added provenance for spectra pointing to the specific
- New result class for
results.properties.spectroscopic.Spectra
. 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 toSpectraProvenance(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 (https://github.com/nomad-coe/nomad-parser-eelsdb/pull/7).
- Added
resolve_spectra
andxs_workflow_properties
in ResultsNormalizer. - Modified the visualization side to get the new
results.properties.spectroscopic.spectra
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.
TODO:
-
Fix testing and clean up. -
Define a normalization similar to the plot for DOS. -
MoveNo,label
inside provenance.provenance.label
contains other information that cannot be overwritten. -
Use label
to identify each line or plot:comp. 1
orexp. 1
. -
Use type
to title each plot. -
PopulateTODO in another merge request.results.properties.X
whereX=electronic, vibrational, structural
according to thetype
of spectra (e.g.,XAS
should be repeated inelectronic
,XRD
instructural
, etc.). This is something I talked with Luca. -
Define FilterMenuTODO in another merge request.Spectroscopic
and moveEELS
below it.Spectroscopic
will be clickable and containlabel
inside. I need some feedback here. -
Develop ref for plot labels pointing to the specific provenance of the property (if available).TODO in another merge request.
Edited by Jose Pizarro