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SunnySuite / Sunny.jl

Spin dynamics and generalization to SU(N) coherent states
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[WIP] Powder Averaging Code. #47

Closed sakibmatin closed 1 year ago

sakibmatin commented 2 years ago

[WIP] Work-in-Progress for Powder Averaging from Crystal Structure Factor.

gaussian_smoothing(...) computes the contribution to the powder averaged structure factor for every point in crystal structure factor using Gaussian smoothing kernel.

powder_avg(...) accumlates all the powder structure factor.

Docstrings have suggestions for possible next steps. Docstrings need to be updated to match Julia conventions.

kbarros commented 2 years ago

Thanks for submitting Sakib. Perhaps @ddahlbom can take the next steps? Let's chat on Slack.

kbarros commented 1 year ago

Thanks a lot for your contribution Sakib. It seems much of this has been merged. @ddahlbom are there more things here you're currently working on, or is it ready to close? Also, I wonder if some part of this PR can be merged to give Sakib credit for the contribution.

ddahlbom commented 1 year ago

Hi Kipton. This code actually has not been incorporated yet and it would be good to keep around as a reference. The powder averaging example in Sunny only does the most naive thing, not this interpolation.

It may be a little hard to use this PR now in a direct way because of all refactoring. Perhaps this could be closed and Sakib could open a new PR, just adding the functions to the PowderAveraging.jl file? We can then add modify and incorporate this functionality? Or perhaps there's some git manipulation that can be done to get the same effect? I just imagine rebasing this will not be straightforward because the code is in a file that no longer exists.

sakibmatin commented 1 year ago

I think it may be easiest to close this PR. I can open a new one to add this interpolation to the refactored Structure Factor code.