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MCS - prep for labeled/unlabeled graph problem types - #239

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scal444 merged 5 commits into
NVIDIA-BioNeMo:mainfrom
scal444:mcs-split-04-policies
Jul 31, 2026
Merged

MCS - prep for labeled/unlabeled graph problem types#239
scal444 merged 5 commits into
NVIDIA-BioNeMo:mainfrom
scal444:mcs-split-04-policies

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@scal444 scal444 commented Jul 28, 2026

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Comment thread src/mcs/fmcs_cuda/fmcs_policy.cuh Outdated
@greptile-apps

greptile-apps Bot commented Jul 28, 2026

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Greptile Summary

The PR introduces labeled and unlabeled fMCS compatibility policies.

  • Adds deterministic bond enumeration and atom/bond match-table construction.
  • Adds a labeled graph data structure with vertex and edge labels.
  • Adds policy unit tests and registers them with CMake.

Confidence Score: 5/5

The PR appears safe to merge.

No blocking failure remains.

Important Files Changed

Filename Overview
src/mcs/fmcs_cuda/fmcs_policy.cuh Adds unlabeled and exact-label fMCS policies; the bounds-checked edge-label lookup resolves the previously reported unchecked access.
src/mcs/labeled_graph.h Adds the graph, vertex-label, and edge-label container used by the labeled policy.
tests/test_fmcs_policy.cpp Covers bond enumeration, compatibility tables, missing and undersized labels, and disabled label matching.
tests/CMakeLists.txt Builds and registers the new fMCS policy test executable.

Reviews (3): Last reviewed commit: "Merge branch 'main' into mcs-split-04-po..." | Re-trigger Greptile

@scal444
scal444 requested a review from evasnow1992 July 28, 2026 17:49
@scal444

scal444 commented Jul 28, 2026

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Towards #221

@evasnow1992 evasnow1992 left a comment

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Thank you! LGTM.

@scal444
scal444 merged commit f5be989 into NVIDIA-BioNeMo:main Jul 31, 2026
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2 participants