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Adding occupancy to py4DSTEM diffraction #538

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merged 10 commits into from
Jan 23, 2024
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cophus
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@cophus cophus commented Oct 18, 2023

PR adds occupancy to crystal, plotting of structures, kinematical SF calcs.

Still needs to be done:
-add occupancy to dynamical SFs
-read occupancy from cif files

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cophus commented Oct 18, 2023

Comparing 2 structures with minor occupancy differences:

image (2)

image (1)

Notebook: (unfinished)
diffraction_05_occupancy.zip

@alex-rakowski
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Just to check so I can make sure I make #534 compatible, occupancy can either be None or 1D list or array with the same len as positions?

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sezelt commented Oct 30, 2023

Next steps:

  • @sezelt add occupancy to dynamical structure factor calculations
  • @sezelt add occupancy to pymatgen CIF reader
  • @alex-rakowski add ASE importer to this PR

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alex-rakowski commented Oct 30, 2023

  • changed self.occupancy to store as ones and updated the structure calcs to expect this. Crystal can still have None passed to init, and it will check that the occupancy and positions shapes match.
  • added from_prismatic and from_ase loads from the objects and attempts to scrape the occupancy from the files

I have tests set up from the other PR; I'll add them when @sezelt has updated the CIF reader func

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sezelt commented Dec 12, 2023

I've added occupancy to the CIF reader and the structure factor calculations but I haven't tested it thoroughly

@sezelt sezelt marked this pull request as ready for review December 20, 2023 18:40
@bsavitzky bsavitzky merged commit 1a494e1 into py4dstem:dev Jan 23, 2024
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bsavitzky added a commit to bsavitzky/py4DSTEM that referenced this pull request Mar 12, 2024
Adding occupancy to py4DSTEM diffraction

Former-commit-id: 1a494e1
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4 participants