fix(tf2): reject unsupported custom neighbor lists

[njzjz-bot]

Closes #5667.

Summary

• reject custom ASE neighbor lists in the TF2 SavedModel inference constructor
• explain that SavedModel lower calls accept tensors and require a dedicated ASE-to-extended-tensors adapter plus output fold-back
• add a focused regression test proving rejection happens before model loading

Why existing tests missed this

• TestDeepPotNeighborList exercises the TensorFlow 1 .pb inference path, not TF2 SavedModel inference.
• TF2 consistency tests use the SavedModel native neighbor construction path and never pass the constructor ASE API.
• live TF2 model tests use the internal tensor-compatible NeighborList, which is distinct from the inference constructor ASE object.
• TF2 test collection is conditional, further reducing coverage of this backend-specific constructor path.

Validation

• pytest source/tests/tf2/test_deep_eval.py::test_custom_neighbor_list_is_rejected_before_model_loading -v
• ruff format .
• ruff check .
• git diff --check

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

Summary by CodeRabbit

• Bug Fixes
  • TensorFlow 2 SavedModel inference now clearly rejects unsupported custom neighbor-list configurations.
  • The error message explains that the model’s built-in neighbor-list builder must be used.

[coderabbitai]

No actionable comments were generated in the recent review. 🎉

ℹ️ Recent review info

⚙️ Run configuration

Configuration used: Repository UI

Review profile: CHILL

Plan: Pro

Run ID: 2b227a80-b49d-4dac-a145-8a75ab5cdfe7

📥 Commits

Reviewing files that changed from the base of the PR and between 6c3b985 and ccb21ee.

📒 Files selected for processing (2)

• deepmd/tf2/infer/deep_eval.py
• source/tests/tf2/test_deep_eval.py

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📝 Walkthrough

Walkthrough

DeepEval now rejects custom neighbor lists for TensorFlow 2 SavedModel inference with NotImplementedError. A regression test verifies the rejection and error message before model loading.

Changes

TF2 neighbor list validation

Layer / File(s)	Summary
Reject unsupported custom neighbor lists deepmd/tf2/infer/deep_eval.py, source/tests/tf2/test_deep_eval.py	DeepEval raises NotImplementedError when neighbor_list is provided, and the new test verifies the exception and "custom ASE neighbor_list" message pattern.

Estimated code review effort: 2 (Simple) | ~10 minutes

🚥 Pre-merge checks | ✅ 5

✅ Passed checks (5 passed)

Check name	Status	Explanation
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.
Title check	✅ Passed	The title accurately summarizes the main change: rejecting unsupported custom TF2 neighbor lists.
Linked Issues check	✅ Passed	The PR rejects non-None TF2 DeepEval neighbor_list values and adds regression coverage, satisfying issue #5667.
Out of Scope Changes check	✅ Passed	The changes stay focused on TF2 DeepEval neighbor-list handling and the corresponding regression test.
Docstring Coverage	✅ Passed	No functions found in the changed files to evaluate docstring coverage. Skipping docstring coverage check.

✨ Finishing Touches

🧪 Generate unit tests (beta)

• Create PR with unit tests

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[codecov]

Codecov Report

✅ All modified and coverable lines are covered by tests.
✅ Project coverage is 76.90%. Comparing base (6c3b985) to head (ccb21ee).

Additional details and impacted files

@@            Coverage Diff             @@
##           master    #5858      +/-   ##
==========================================
- Coverage   78.58%   76.90%   -1.69%     
==========================================
  Files        1050     1050              
  Lines      120637   120614      -23     
  Branches     4356     4349       -7     
==========================================
- Hits        94801    92753    -2048     
- Misses      24278    26507    +2229     
+ Partials     1558     1354     -204     

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[njzjz]

Possible reviewers based on changed lines, exact file history, and exact-file review history:

• @wanghan-iapcm — 1 commits on changed files (deepmd/tf2/infer/deep_eval.py).

No review request was made automatically.

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