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fix sitewise bwdf#388

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naik-aakash merged 35 commits intoJaGeo:mainfrom
naik-aakash:update_featurizers
Jun 24, 2025
Merged

fix sitewise bwdf#388
naik-aakash merged 35 commits intoJaGeo:mainfrom
naik-aakash:update_featurizers

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@naik-aakash naik-aakash commented Mar 24, 2025

Closes #387

Todo

  • Enable icoxx normalization using number of electrons from GROSSPOP.lobster
  • Add sitewise bwdf stats method
  • Add atom pairwise bwdf stats method
  • Add asymmetry index stats method
  • Update plot-bwdf cli action to include missing options from BWDFplotter
  • Include references in docstring of featurizers
  • Add tests

@naik-aakash naik-aakash added the bug Something isn't working label Mar 24, 2025
@naik-aakash naik-aakash self-assigned this Mar 24, 2025
@naik-aakash naik-aakash added the enhancement New feature or request label Apr 24, 2025
@naik-aakash naik-aakash marked this pull request as draft April 24, 2025 16:33
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Updated documentation to address user query raised in #396 to expose the cli functionality

@naik-aakash naik-aakash marked this pull request as ready for review June 24, 2025 15:29
@naik-aakash naik-aakash requested a review from JaGeo June 24, 2025 15:29
@naik-aakash naik-aakash merged commit b1970d9 into JaGeo:main Jun 24, 2025
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Sitewise BWDF incorrect

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