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/DeepSpin and related options, so truncated or malformed argument lists are rejected safely instead of being mis-parsed.
  • Updated error messages to clearly identify the offending fix dplr options and invalid values.
  • Enforced stricter numeric parsing for relative quantities and spin-related vectors, and added a runtime check requiring an even number of associated atom types.

• Tests

  • Added regression tests covering malformed/incomplete DeePMD, DeepSpin, and fix dplr option lists, while confirming valid DeepSpin configurations still succeed.

[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 Plus

Run ID: c4dd26d4-b0e7-47d7-8a8d-0a56330a5e8c

📥 Commits

Reviewing files that changed from the base of the PR and between 5f65a39 and 085f9e6.

📒 Files selected for processing (4)

• source/lmp/pair_base.cpp
• source/lmp/pair_base.h
• source/lmp/pair_deepmd.cpp
• source/lmp/pair_deepspin.cpp

🚧 Files skipped from review as they are similar to previous changes (2)

• source/lmp/pair_deepmd.cpp
• source/lmp/pair_deepspin.cpp

---

📝 Walkthrough

Walkthrough

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

Changes

LAMMPS parser hardening

Layer / File(s)	Summary
DeePMD and DeepSpin option validation source/lmp/pair_base.*, source/lmp/pair_deepmd.cpp, source/lmp/pair_deepspin.cpp	Scalar options use utils::numeric; spin-vector options use shared dimension-checked parsing with missing and keyword-value validation.
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.
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++

Suggested reviewers: outisli, wanghan-iapcm

🚥 Pre-merge checks | ✅ 4 | ❌ 1

❌ Failed checks (1 warning)

Check name	Status	Explanation	Resolution
Docstring Coverage	⚠️ Warning	Docstring coverage is 0.00% which is insufficient. The required threshold is 80.00%.	Write docstrings for the functions missing them to satisfy the coverage threshold.

✅ Passed checks (4 passed)

Check name	Status	Explanation
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.
Title check	✅ Passed	The title is concise and accurately reflects the main change: hardening DPLR and spin option validation.
Linked Issues check	✅ Passed	The PR addresses the required DPLR and spin parser bounds checks, keyword rejection, runtime errors, and regression tests.
Out of Scope Changes check	✅ Passed	The shared spin-option helper and new tests are directly tied to the parser hardening goals.

✨ Finishing Touches

🧪 Generate unit tests (beta)

• Create PR with unit tests

---

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[codecov]

Codecov Report

❌ Patch coverage is 43.24324% with 21 lines in your changes missing coverage. Please review.
✅ Project coverage is 78.64%. Comparing base (6c3b985) to head (085f9e6).
⚠️ Report is 27 commits behind head on master.

Files with missing lines	Patch %	Lines
source/lmp/pair_base.cpp	25.00%	8 Missing and 1 partial ⚠️
source/lmp/pair_deepmd.cpp	33.33%	5 Missing and 1 partial ⚠️
source/lmp/pair_deepspin.cpp	55.55%	2 Missing and 2 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%   78.64%   +0.06%     
==========================================
  Files        1050     1054       +4     
  Lines      120637   121768    +1131     
  Branches     4356     4408      +52     
==========================================
+ Hits        94801    95769     +968     
- Misses      24278    24426     +148     
- Partials     1558     1573      +15     

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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

[wanghan-iapcm]

LGTM. Correctly hardens the LAMMPS option parsers: the bounds guards fix the real iarg+N > narg off-by-one that allowed an arg[narg] overread, is_key uses fixed exact-string keyword lists (so no numeric value or v_ variable is misclassified), the atof->utils::numeric and assert->error->all migrations are correct, and pair_deepmd/pair_deepspin stay byte-for-byte parallel. The subprocess-isolated negative tests genuinely fail pre-fix. Minor sub-threshold note for a follow-up: the virtual_len/spin_norm validation is byte-identical in both pair files but only exercised for pair_style deepspin — a pair_style deepmd case (or a shared helper) would guard against future drift.

[njzjz]

Followed up on the approved review’s drift note in 085f9e6. A direct pair_style deepmd dimension-error case is not currently reachable because the DeepPot C++ backends report numb_types_spin == 0; the parser therefore has no spin-vector values to validate. I used the review’s suggested alternative instead: virtual_len and spin_norm bounds checks, keyword rejection, numeric parsing, and argument advancement now live in one PairDeepBaseModel::parse_spin_vector_option helper called by both pair styles.

Validation: rebuilt the deepmd_lmp target successfully and ran the complete source/lmp/tests/test_lammps_option_parsers.py suite with the rebuilt plugin (18 passed). The clang-format hook, ruff format ., ruff check ., and git diff --check also passed.

Coding agent: Codex
Codex version: codex-cli 0.144.6
Model: gpt-5.6-sol
Reasoning effort: xhigh