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

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scal444 wants to merge 4 commits into
NVIDIA-BioNeMo:mainfrom
scal444:mcs-split-04-policies
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MCS - prep for labeled/unlabeled graph problem types#239
scal444 wants to merge 4 commits into
NVIDIA-BioNeMo:mainfrom
scal444:mcs-split-04-policies

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@scal444

@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Comment thread src/mcs/fmcs_cuda/fmcs_policy.cuh Outdated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

Adds labeled and unlabeled fMCS compatibility policies.

  • Introduces LabeledGraph with vertex and edge labels.
  • Builds atom and bond match tables with optional exact label matching.
  • Safely treats absent or undersized label storage as zero-valued labels.
  • Adds policy tests and registers the new test executable.

Confidence Score: 5/5

The PR appears safe to merge.

No blocking failure remains; the bounds-checked edge-label lookup and regression tests address the prior unchecked-access finding.

Important Files Changed

Filename Overview
src/mcs/fmcs_cuda/fmcs_policy.cuh Adds compatibility-table policies, deterministic bond enumeration, and bounds-checked edge-label lookup that resolves the previously reported unchecked access.
src/mcs/labeled_graph.h Defines the labeled graph container used by the new policy.
tests/test_fmcs_policy.cpp Covers labeled and unlabeled matching, deterministic bond ordering, disabled label matching, and missing or undersized label arrays.
tests/CMakeLists.txt Registers and links the new fMCS policy test target.

Reviews (2): Last reviewed commit: "Guard missing fMCS edge labels" | 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

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