fix(lammps): validate dplr and spin options

[njzjz-bot]

Summary

• validate fix dplr model and electric-field values before reading them
• report odd type_associate lists through a normal LAMMPS input error instead of an assertion
• validate relative, relative_v, virtual_len, and spin_norm values in both pair parsers and parse numeric values strictly
• add subprocess-isolated regressions for truncated options and keywords supplied where values are required

Why existing tests missed the bugs

• DPLR tests supplied a model path, all three efield components, and paired type_associate entries, so they never reached the off-by-one reads or assertion path.
• DeepMD and DeepSpin model-deviation tests always supplied values after relative and relative_v, so the parsers never read beyond the final argument.
• No parser tests exercised virtual_len or spin_norm with missing values or a following keyword, leaving their unchecked loops uncovered.
• The new negative tests run LAMMPS in subprocesses because the old out-of-bounds behavior could abort or segfault instead of raising a catchable input error.

Validation

• cmake --build source/build --target deepmd_lmp -j2
• pytest source/lmp/tests/test_lammps_option_parsers.py -q (18 passed)
• representative existing DPLR, DeepMD relative-virial, and DeepSpin tests (4 passed)
• ruff format .
• ruff check .

Fixes #5645

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

Summary by CodeRabbit

• Bug Fixes

  • Improved validation for DeePMD and DeepSpin simulation options, preventing incomplete or ambiguous values from causing parser failures.
  • Added clearer error messages for invalid model, electric-field, spin, and association settings.
  • Invalid numeric inputs are now rejected consistently.
  • Enforced the requirement for an even number of associated atom types.

• Tests

  • Added regression coverage for malformed and incomplete option lists.
  • Verified that valid DeepSpin configurations continue to work correctly.

[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: b463a456-0801-44ce-a1f7-bdfe3ac7957b

📥 Commits

Reviewing files that changed from the base of the PR and between 6c3b985 and 5f65a39.

📒 Files selected for processing (4)

• source/lmp/fix_dplr.cpp
• source/lmp/pair_deepmd.cpp
• source/lmp/pair_deepspin.cpp
• source/lmp/tests/test_lammps_option_parsers.py

---

📝 Walkthrough

Walkthrough

LAMMPS DeePMD, DeepSpin, and DPLR option parsing now validates required values, rejects keyword tokens in value positions, uses numeric conversion utilities, and includes subprocess-based regression tests.

Changes

LAMMPS parser hardening

Layer / File(s)	Summary
DPLR option validation source/lmp/fix_dplr.cpp	model and efield validate required values and keyword boundaries, while type_associate reports odd argument counts through a runtime error.
DeePMD and DeepSpin option validation source/lmp/pair_deepmd.cpp, source/lmp/pair_deepspin.cpp	Relative, virtual-length, and spin-normalization values use utils::numeric; missing, truncated, and keyword-valued options are rejected.
Malformed option regression tests source/lmp/tests/test_lammps_option_parsers.py	Isolated LAMMPS subprocess tests verify diagnostic failures for malformed options and successful parsing of complete DeepSpin values.

Estimated code review effort: 3 (Moderate) | ~20 minutes

Suggested labels: Python, C++, LAMMPS

Suggested reviewers: yi-fanli

🚥 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 concisely describes the main change: hardening LAMMPS DPLR and spin option validation.
Linked Issues check	✅ Passed	The PR addresses the reported parser OOB reads, adds keyword/bounds checks, replaces the assert, and includes regression tests.
Out of Scope Changes check	✅ Passed	The changes stay within LAMMPS parser hardening and regression coverage; no unrelated functionality appears added.
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

❌ Patch coverage is 58.97436% with 16 lines in your changes missing coverage. Please review.
✅ Project coverage is 78.32%. Comparing base (6c3b985) to head (5f65a39).

Files with missing lines	Patch %	Lines
source/lmp/pair_deepmd.cpp	37.50%	8 Missing and 2 partials ⚠️
source/lmp/pair_deepspin.cpp	75.00%	0 Missing and 4 partials ⚠️
source/lmp/fix_dplr.cpp	71.42%	0 Missing and 2 partials ⚠️

Additional details and impacted files

@@            Coverage Diff             @@
##           master    #5842      +/-   ##
==========================================
- Coverage   78.58%   78.32%   -0.26%     
==========================================
  Files        1050     1050              
  Lines      120637   120664      +27     
  Branches     4356     4369      +13     
==========================================
- Hits        94801    94510     -291     
- Misses      24278    24579     +301     
- Partials     1558     1575      +17     

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[njzjz]

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

• @wanghan-iapcm — 12 commits on changed files; 16 reviews on exact changed files (source/lmp/fix_dplr.cpp, source/lmp/pair_deepmd.cpp, source/lmp/pair_deepspin.cpp).
• @OutisLi — 24 reviews on exact changed files (source/lmp/pair_deepmd.cpp, source/lmp/pair_deepspin.cpp).

No review request was made automatically.

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