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@Mattehub Mattehub commented Oct 1, 2025

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@Mattehub Mattehub requested a review from Copilot October 1, 2025 14:47
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Pull Request Overview

This PR adds support for two new higher-order interaction metrics (AtomsPhiID and DOtot) to the HOI library along with comprehensive testing. The changes include updating the documentation formula for the DTC metric.

  • Added imports and test coverage for AtomsPhiID and DOtot metrics
  • Enhanced test data generation with new synthetic datasets for PhiID and DOtot metrics
  • Updated DTC metric documentation with corrected mathematical formula

Reviewed Changes

Copilot reviewed 3 out of 3 changed files in this pull request and generated 3 comments.

File Description
hoi/metrics/tests/test_metrics.py Added comprehensive test coverage for new AtomsPhiID and DOtot metrics with synthetic data generation
hoi/metrics/dtc.py Updated mathematical formula in docstring documentation
hoi/metrics/do_tot.py Fixed class attributes including name, positive/negative interpretations, and minimum size constraint

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Mattehub and others added 3 commits October 1, 2025 15:49
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
Signed-off-by: Mattehub <81259810+Mattehub@users.noreply.github.com>
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
Signed-off-by: Mattehub <81259810+Mattehub@users.noreply.github.com>
Co-authored-by: Copilot <175728472+Copilot@users.noreply.github.com>
Signed-off-by: Mattehub <81259810+Mattehub@users.noreply.github.com>
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