8000 Emphasize required atom matching by padix-key · Pull Request #16 · aivant/peppr · GitHub
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Emphasize required atom matching #16

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Merged
merged 2 commits into from
Apr 22, 2025
Merged

Emphasize required atom matching #16

merged 2 commits into from
Apr 22, 2025

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padix-key
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Currently, the documentation barely mentions that Metric.evaluate() requires the reference and pose to have atoms in the same order.

This PR

  • mentions the required atom matching the API tutorial
  • and renders the method docstrings for each class (where Metric.evaluate() mentions the required atom order)

danielkovtun
danielkovtun approved these changes Apr 22, 2025
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@padix-key @danielkovtun
Fix typo
567a186 
Co-authored-by: danielkovtun <36872126+danielkovtun@users.noreply.github.com>
@padix-key
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Thanks!

@padix-key padix-key merged commit bf1cc27 into main Apr 22, 2025
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@padix-key padix-key deleted the docs-atom-match branch April 22, 2025 16:18
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@danielkovtun danielkovtun danielkovtun approved these changes

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