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Reset label for sites changed by Structure.replace_species() #3672

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merged 5 commits into from Mar 5, 2024

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stefsmeets
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Summary

This PR resets the label on any site changed by Structure.replace_species(). Site.label will fall back to use the default label instead (the species string).

Closes #3658

Checklist

  • Google format doc strings added. Check with ruff.
  • Type annotations included. Check with mypy.
  • Tests added for new features/fixes.

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install

tests/core/test_structure.py Outdated Show resolved Hide resolved
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@janosh janosh left a comment

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thanks a lot @stefsmeets. you have a knack for fixing stuff with minimal diff. 👍 😄

@janosh janosh enabled auto-merge (squash) March 5, 2024 19:03
@janosh janosh disabled auto-merge March 5, 2024 19:12
@janosh janosh merged commit a5a4887 into materialsproject:master Mar 5, 2024
3 of 5 checks passed
@stefsmeets stefsmeets deleted the label-replace branch March 6, 2024 07:24
@janosh janosh added fix Bug fix PRs ux User experience core Pymatgen core labels Apr 12, 2024
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Successfully merging this pull request may close these issues.

Structure.replace_species leaves label intact resulting in confusing/misleading label
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