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Make atom-group label disambiguation parent-aware - #263

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JFRudzinski merged 4 commits into
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gromacs-parent-aware-group-labels
Oct 9, 2026
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JFRudzinski merged 4 commits into
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gromacs-parent-aware-group-labels

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Analogous to nomad-coe/atomistic-parsers#178

Fixes GROMACS topology groups with identical labels being merged across distinct parent chains during results normalization.

Atom-group labels are now disambiguated parent-first using their finalized ancestry. Equivalent groups under the same parent still aggregate, while same-sized groups under different protein chains receive distinct labels.

Also adds regression coverage confirming that:

  • repeated monomers within one parent retain a shared label;
  • equivalent groups and monomers under different chains receive distinct labels;
  • hierarchy ordering and atom indices remain unchanged;
  • generated labels do not collide with existing labels.

Validation: GROMACS tests pass (15 passed, 1 skipped), Ruff passes, and Frame49’s (external test data) normalized SA groups each have (1, 30) chain-local indices.

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JFRudzinski marked this pull request as ready for review October 8, 2026 07:25
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JFRudzinski requested a review from ladinesa October 8, 2026 07:26
Comment thread tests/parsers/gromacs/test_reader.py Outdated
Comment thread tests/parsers/gromacs/test_reader.py Outdated
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JFRudzinski requested a review from ladinesa October 8, 2026 18:42
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JFRudzinski requested review from ladinesa and removed request for ladinesa October 9, 2026 18:57
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JFRudzinski merged commit 95042a8 into develop Oct 9, 2026
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JFRudzinski deleted the gromacs-parent-aware-group-labels branch October 9, 2026 20:31
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