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Return structure with occupancy set as Composition #246

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merged 14 commits into from
Jan 25, 2024
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@stefsmeets stefsmeets commented Jan 23, 2024

This PR changes how the occupancies are returned. The currently returned as a dictionary with indexes, which is inconvenient. This PR changes the return type to a Structure, with the occupancies set through the composition.

Closes #244

Todo

  • Clean up code
  • Add/update tests
  • Deprecate "_parts" methods, use .split() and normal methods instead

@v1kko v1kko linked an issue Jan 24, 2024 that may be closed by this pull request
@stefsmeets stefsmeets marked this pull request as ready for review January 24, 2024 11:12
@stefsmeets stefsmeets requested a review from v1kko January 24, 2024 11:12
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Hi @v1kko , do you want to review this one?

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Looks good, makes the code a lot clearer, but I still have a few comments

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@stefsmeets stefsmeets merged commit dc64638 into main Jan 25, 2024
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@stefsmeets stefsmeets deleted the revise-occupancy branch January 25, 2024 16:30
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Change return type for occupancy Error in calculation of activation energy
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