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mctools / ncrystal

NCrystal : a library for thermal neutron transport in crystals and other materials
https://mctools.github.io/ncrystal/
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return information from hklList in a python structure #164

Open soerenschmidts opened 5 months ago

soerenschmidts commented 5 months ago

Is your feature request related to a problem? Please describe. No

Describe the solution you'd like easy access to components in hklList from python

tkittel commented 5 months ago

Hi @soerenschmidts ,

I guess it makes sense to have a more convenient method that returns data in e.g. numpy arrays (assuming one does not need the list of normals or specific hkl indices of a particular hkl family).

But a question is of course more specifically what you (and other users) would find useful? Do you just want d-spacings, multiplicities and f-squared, or also a representative hkl index. Do you need the ability to request just some (e.g. only those above some d-cutoff or the N entries with the longest d-spacing), or is the dcutoff parameter that one can apply in the cfg-string already sufficient for this?

Cheers, Thomas

tkittel commented 2 weeks ago

Hi @soerenschmidts,

Could you let me know exactly what form you had in mind?

Cheers, Thomas