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Added new Bragg peak functional and auto Brillouin zone determination #42

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merged 17 commits into from
Aug 25, 2022

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trbritt
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@trbritt trbritt commented Aug 19, 2022

  • Fixes Issue: :func:bragg_peaks fails to identify all peaks in newly found datasets. New function :func:bragg_peaks_persistence uses the ideas of 2D persistence (see function documentation) to determine all local maxima. Thresholding the peak prominence allows for looser or stricter tolerances for peak determination, allowing more flexibility than the crossed phase correlation approach.
  • Fixes Issue: Now includes the class :class:brillouin_zones which allows for the automatic determination of BZ projections in the given 2D geometry based on the Voronoi regions of the Bragg peaks. Class methods allow for determination of entirely visible reflections, visualization of these BZ boundaries, as well as determination of equivalent reduced scattering vectors for single crystal datasets.
  • CHANGELOG.rst updated.
  • Changes Proposed by this Pull Request:
    • Added- :func:bragg_peaks_persistence
    • Added- Test scripts test_indexing_persistence and test_brillouin to ensure validity
    • Added- Documentation and tutorials (with all sphinx docs testing passed)

@LaurentRDC
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You'll need to run black over the code base for the linting workflow to pass

@LaurentRDC LaurentRDC merged commit d142e9a into LaurentRDC:master Aug 25, 2022
@LaurentRDC
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Your version of black must be outdated

@LaurentRDC
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I used black 22.1.0

@trbritt
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trbritt commented Aug 25, 2022

I used the same version as well. For some reason when I last ran it over the code base it added spaces next to exponentiation symbols, but then when I ran it again, it removed those same spaces, so not too sure what happened. I'll look into it.

@LaurentRDC
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Release 2.1.11 is underway! might take up to 24h to get conda-forge to notice, but sometimes it's only a few hours

@trbritt
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trbritt commented Aug 25, 2022

Last workflow (Continuous integration #157) failed at release stage, some issue uploading to PyPi.

@LaurentRDC
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Yep I created a new tag, should work this time

@LaurentRDC
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conda-forge has picked up the changes. It might be installable now

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