Results panel functionalities and more

[Miki Bonacci]

• output dielectric properties not shown - extra tab. see also: #39
• Raman and IR in the same output, can choose what to plot on the fly
• bands and dos plots: this is related to multiple phonopy runs in one simulation. This has to be done at the VibroWorkChain level (in the app-plugin) --> understand how to re-generate phonopy.yaml. - MIKI
• exposing too many outputs if big systems. problem of vibronic outputs: it takes time.
• NICE TO HAVE: click on bands and see animation (see materials cloud, but be sure javascript supported) - at least the G modes. most interesting q-point for experiments. waiting also WeasWidget (multiple tabs issue). we can, for now, use the same animation as Raman (G point).
• downloadable spectra
• interactive raman (Temperature, energy of the incoming light)

Less critical - no real issues -:

• number of supercell estimation in the settings phase
• zoomed out modes in raman animation
• arrows/lines shown in the animation, but is slow: maybe a rendered image on demand (button)? see osscar

[AndresOrtegaGuerrero]

for the interactive raman, the user should also have the option to get the single crystal spectra from run_single_crystal_raman_intensities (this should let the user to specify the polarizability vector incoming,outgoing) or powder

[AndresOrtegaGuerrero]

@mikibonacci for the Raman and Ir, that something is different i think you mean about this , if self.inputs.property in ('ir', 'nac', 'born-charges', 'bec', 'dielectric'):
self.ctx.numbers, self.ctx.signs = get_irreducible_numbers_and_signs(preprocess_data, 3)
elif self.inputs.property in ('raman', 'susceptibility-derivative', 'non-linear-susceptibility'):
self.ctx.numbers, self.ctx.signs = get_irreducible_numbers_and_signs(preprocess_data, 6) ,

in the dielectric workchain i guess ?

[Miki Bonacci]

@AndresOrtegaGuerrero exactly, essentially the order of the correction to the force constants, If I am correct... sorry, I had not time to check better.

But I see that in the first case (preprocess_data, 3), you add second derivative correction, in the latter you provide third derivative... So in principle the effect (the pyhisics) is different.

I think that this is not seen by the post process utility, so you can access both spectra, even if one of them is not accurate.

What do you think? It is bad that we cannot have both at the same time, but maybe something can be done at the VibroWorkChain level.