fix(tf): honor NVNMD tensor neighbor lists

[njzjz-bot]

Summary

• parse mode-4 neighbor lists stored in NVNMD mesh tensors instead of rebuilding them from coordinates
• validate the tensor layout, reject local or neighbor indices outside the current frame, and own copied neighbor rows for the duration of the op
• cover both standard and mixed-type NVNMD env-mat operators, including malformed input

Why existing tests missed this

Existing NVNMD entrypoint tests only exercised self-built neighbor lists with 0-, 1-, 6-, or 7-element meshes. No NVNMD env-mat test passed a mesh larger than 16 elements, no malformed test supplied a nonnegative index beyond nall, and no caller-provided list intentionally differed from the distance-built list. In normal inference paths those two lists are usually identical, so rebuilding the list produced plausible output and hid the bug.

Validation

• cmake --build source/build --target deepmd_op -j2
• fresh build-tree TensorFlow op: TestOpProdEnvMatNvnmdTensorNlist (5 passed), including a positive out-of-range neighbor index
• ruff format .
• ruff check .
• git diff --check

Fixes #5652

Coding agent: Codex
Codex version: codex-cli 0.144.4
Model: gpt-5.6-sol
Reasoning effort: xhigh

Summary by CodeRabbit

• New Features

  • Added support for neighbor lists supplied through mesh tensors in NVNMD environment-matrix operations.
  • Added validation for malformed mesh data and out-of-range neighbor references.

• Bug Fixes

  • Improved error handling for incomplete or invalid neighbor-list inputs.

• Tests

  • Added coverage for standard and mixed-type operations using mesh-provided neighbor lists.

[coderabbitai]

📝 Walkthrough

Walkthrough

NVNMD CPU environment-matrix operations now parse neighbor lists from mesh tensors for nei_mode == 4, validate malformed inputs, propagate preparation errors, and test standard and mixed-type execution paths.

Changes

NVNMD tensor neighbor-list handling

Layer / File(s)	Summary
Mesh neighbor-list parsing and status handling source/op/tf/prod_env_mat_multi_device_nvnmd.cc	The CPU preparation helpers now parse mesh-provided neighbor lists, validate headers, offsets, frame bounds, and indices, populate InputNlist data, and return TensorFlow statuses.
Operation integration source/op/tf/prod_env_mat_multi_device_nvnmd.cc	Standard and mixed-type NVNMD CPU paths pass mesh tensor sizes to _prepare_coord_nlist_cpu and propagate its status with OP_REQUIRES_OK.
Tensor neighbor-list validation source/tests/tf/test_nvnmd_op.py	Tests cover supplied neighbor-list output for both operations and invalid truncated or out-of-range mesh data.

Estimated code review effort: 4 (Complex) | ~45 minutes

Sequence Diagram(s)

sequenceDiagram
  participant Test
  participant ProdEnvMatNVNMD
  participant _prepare_coord_nlist_cpu
  participant _prepare_mesh_nlist_cpu
  Test->>ProdEnvMatNVNMD: provide mesh tensor and nei_mode 4
  ProdEnvMatNVNMD->>_prepare_coord_nlist_cpu: pass mesh data and size
  _prepare_coord_nlist_cpu->>_prepare_mesh_nlist_cpu: parse and validate mesh list
  _prepare_mesh_nlist_cpu-->>_prepare_coord_nlist_cpu: return neighbor-list data or error
  _prepare_coord_nlist_cpu-->>ProdEnvMatNVNMD: return status
  ProdEnvMatNVNMD-->>Test: return environment-matrix result or InvalidArgumentError

Loading

Possibly related PRs

• deepmodeling/deepmd-kit#5791: Modifies TensorFlow CPU neighbor-list handling in the mixed-type NVNMD operation.

Suggested labels: OP, Python

Suggested reviewers: njzjz

🚥 Pre-merge checks | ✅ 5

✅ Passed checks (5 passed)

Check name	Status	Explanation
Linked Issues check	✅ Passed	The code and tests match #5652 by honoring mode-4 mesh neighbor lists in both NVNMD env-mat ops and verifying malformed and differing lists.
Out of Scope Changes check	✅ Passed	The changes stay focused on the NVNMD neighbor-list fix and its tests, with no obvious unrelated additions.
Docstring Coverage	✅ Passed	No functions found in the changed files to evaluate docstring coverage. Skipping docstring coverage check.
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.
Title check	✅ Passed	The title clearly matches the main change: NVNMD TensorFlow ops now honor tensor-provided neighbor lists.

✨ Finishing Touches

🧪 Generate unit tests (beta)

• Create PR with unit tests

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[codecov]

Codecov Report

❌ Patch coverage is 70.83333% with 14 lines in your changes missing coverage. Please review.
✅ Project coverage is 78.31%. Comparing base (6c3b985) to head (29cc7b5).

Files with missing lines	Patch %	Lines
source/op/tf/prod_env_mat_multi_device_nvnmd.cc	70.83%	8 Missing and 6 partials ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##           master    #5845      +/-   ##
==========================================
- Coverage   78.58%   78.31%   -0.27%     
==========================================
  Files        1050     1050              
  Lines      120637   120672      +35     
  Branches     4356     4367      +11     
==========================================
- Hits        94801    94510     -291     
- Misses      24278    24582     +304     
- Partials     1558     1580      +22     

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