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Refactor sites methods/attrs into other classes #251

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Merged
merged 15 commits into from
Feb 7, 2024
Merged

Refactor sites methods/attrs into other classes #251

merged 15 commits into from
Feb 7, 2024

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stefsmeets
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@stefsmeets stefsmeets commented Jan 31, 2024

This PR removes the SitesData class and moves all its methods/attributes to other classes.

Closes #240

Todo

  • radial distribution function
  • legacy
  • update docs
  • fix tests
  • check if diff_trajectory is passed correctly in transitions -> it seems that jumps.n_floating returns 104 (all species) instead of 48 (Li only). This does not seem right. -> .n_floating returns the wrong number #252
  • is Transitions.floating_species necessary?
  • Rename/refactor tests/integration/sites_test.py
  • consider renaming structure -> sites on Jumps/Transitions now that name clash with SitesData is no longer an issue

@stefsmeets
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@v1kko Could you review this one?

@stefsmeets stefsmeets requested a review from v1kko February 6, 2024 13:20
@stefsmeets stefsmeets marked this pull request as ready for review February 6, 2024 13:21
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@v1kko v1kko left a comment

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So many movements and name changes, but overall everything seems to be in order, I left some small comments, but otherwise I think it is good to go

@stefsmeets
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stefsmeets commented Feb 6, 2024

There is a remaining issue that the rdf is not calculated correctly. It needs the full trajectory. When passing transitions, it just calculates RDF for 'Li'.

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SitesData contains data and functions that do not belong there
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