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Simplify getting atomic scattering parameters #120

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hakonanes opened this issue Sep 11, 2020 · 5 comments
Open

Simplify getting atomic scattering parameters #120

hakonanes opened this issue Sep 11, 2020 · 5 comments
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discussion enhancement New feature, request, or improvement

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@hakonanes
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hakonanes commented Sep 11, 2020

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

  • All parametrizations should be placed in one (it's own?) module (directory).
  • The module's location should probably be in the diffsims.structure_factor module, which makes most sense?
  • The module should have one public function taking in preferably a diffpy.structure.Atom with an element ID in Atom.element (like "H", "Ni", etc.), a string or an integer, and which parametrization of the above to use. The parameters are returned.
@hakonanes hakonanes added enhancement New feature, request, or improvement discussion labels Sep 11, 2020
@hakonanes hakonanes added this to the v0.4.0 milestone Sep 11, 2020
@hakonanes hakonanes changed the title Simplity getting atomic scattering parameters Simplify getting atomic scattering parameters Sep 11, 2020
@hakonanes hakonanes modified the milestones: v0.4.0, v0.5.0 Jan 6, 2021
@hakonanes
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Got no time for this unfortunately, hopefully someone else can pick this up.

@hakonanes hakonanes removed this from the v0.5.0 milestone Jan 11, 2022
@CSSFrancis
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@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
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CSSFrancis commented Jan 14, 2024

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
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pc494 commented Jan 15, 2024

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
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@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.

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