pyxem / diffsims

An open-source Python library providing utilities for simulating diffraction
https://diffsims.readthedocs.io
GNU General Public License v3.0
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Simplify getting atomic scattering parameters #120

Open hakonanes opened 4 years ago

hakonanes commented 4 years ago

Is your feature request related to a problem? Please describe. There are now multiple parametrizations of atomic scattering parameters in the code:

Describe the solution you'd like

hakonanes commented 2 years ago

Got no time for this unfortunately, hopefully someone else can pick this up.

CSSFrancis commented 8 months ago

@hakonanes any thoughts on this? I was going to add in ionic scattering parameters (I guess why not right) and figured I should go all the way if I'm doing that.

CSSFrancis commented 8 months ago

I was thinking that we set up each table in the form of a nested dict with:

{element: 
    {a=[a1,a2, ..., an],
     b=[b1,b2,...., bn],
     z= Atomic Number,
     charge = ionic charge}
pc494 commented 8 months ago

This would obviously be an improvement to the API, but unless somebody needs it urgently I think we should deprioritise it (at least until #201 and it's support PR are in). Obviously if @CSSFrancis is using ionic scattering day-to-day we should pick it back up.

CSSFrancis commented 8 months ago

@pc494 I'm not using them and I should probably focus my efforts a bit more so I'll leave this at I'll come back to it unless someone else needs it.

Releasing a 1.0.0 version of pyxem is already looking pretty daunting but we see getting there slowly.