[Zhang-pchao]

Summary

Fix built-in DeePMD integration with LAMMPS versions that generate style registration source files as well as headers.

• Place the PAIR_CLASS branch before the LMP_KOKKOS guard so LAMMPS style discovery finds both KOKKOS pair styles.
• Keep the implementations and registrations conditional on the KOKKOS package.
• Regenerate style source files when the LAMMPS CMake helper is available. Older versions retain their header-only path.

Validation

• Built the native built-in integration against current LAMMPS develop (b7ad70cf956c), with MPI and the CPU KOKKOS Serial backend.
• Verified lmp -h lists deepmd/kk, deepmd/kk/device, deepmd/kk/host, and the corresponding dpa4spin styles.
• All applicable pre-commit hooks passed, including clang-format and cmake-format.

The build used an existing compatible DeePMD C library. This change affects style discovery and registration; it does not modify pair calculations. CUDA execution and a complete new DeePMD backend build were not part of this focused test.

Summary by CodeRabbit

• Bug Fixes
  • Improved compatibility when building with LAMMPS, including configurations that use Kokkos.
  • Style source files are now generated automatically when the build environment supports it.

CI follow-up (2026-10-07)

The exact-head Read the Docs build fails while installing doc/requirements.txt, before Sphinx runs: the selected PyTorch headers require C++20, while the current target baseline selects C++17. The same build-standard mismatch appears on all five related contribution heads (#6051 through #6055). Existing issue #6048 and PR #6049 already address this compatibility problem; this PR leaves that repair in its independent upstream review. The Read the Docs check remains failed until that dependency is resolved and the build is rerun. The exact-head pre-commit.ci check passes; GitHub Actions still require maintainer approval.

[coderabbitai]

No actionable comments were generated in the recent review. 🎉

ℹ️ Recent review info

⚙️ Run configuration

• Configuration used: Repository UI
• Review profile: CHILL
• Plan: Advanced
• Run ID: d9ffa14a-1b64-4936-9894-9367054a384c

📥 Commits

Reviewing files that changed from the base of the PR and between 7a9510d and 7d93082.

📒 Files selected for processing (3)

• source/lmp/builtin.cmake
• source/lmp/pair_deepmd_kokkos.h
• source/lmp/pair_dpa4spin_kokkos.h

Included review availability: This review used your included allowance. Your plan provides up to 8 included reviews per hour; 4 remain after this review.

---

📝 Walkthrough

Walkthrough

The LAMMPS build configuration conditionally invokes generatestylesources with LAMMPS_STYLE_HEADERS_DIR. The DeepMD and DPA4Spin Kokkos headers adjust style-registration and implementation guards while retaining the implementation branches’ version-number check.

Changes

LAMMPS style integration

Layer / File(s)	Summary
Kokkos pair-style registration and implementation guards source/lmp/pair_deepmd_kokkos.h, source/lmp/pair_dpa4spin_kokkos.h	The headers keep pair-style registrations conditional on Kokkos. The implementation branches retain the LAMMPS_VERSION_NUMBER check.
Conditional style-source generation source/lmp/builtin.cmake	CMake calls generatestylesources with LAMMPS_STYLE_HEADERS_DIR when the command is available.

Priority: ⬇️ Low

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

Change: Bug fix

Suggested reviewers: outisli

Merge Risk: ⚪ Minimal · up to 7d930

The change exposes the Kokkos pair styles to LAMMPS style discovery while keeping them guarded for KOKKOS builds. No concrete merge-blocking issue is established.

🚥 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%. Docstring coverage is scoped to functions touched by this diff. Analyzed 2 functions across 2 files. (1 skipped: 1 …	Write docstrings for the functions missing them to satisfy the coverage threshold.

✅ Passed checks (4 passed)

Check name	Status	Explanation
Linked Issues check	✅ Passed	Check skipped because no linked issues were found for this pull request.
Out of Scope Changes check	✅ Passed	Check skipped because no linked issues were found for this pull request.
Description Check	✅ Passed	Check skipped - CodeRabbit’s high-level summary is enabled.
Title check	✅ Passed	The title clearly summarizes the main change: registering built-in KOKKOS styles with LAMMPS.

Full details: Docstring Coverage

Explanation

Docstring coverage is 0.00% which is insufficient. The required threshold is 80.00%. Docstring coverage is scoped to functions touched by this diff. Analyzed 2 functions across 2 files. (1 skipped: 1 unsupported.)

• Fix all pre-merge checks with AI

✨ Finishing Touches 💡 1

🧪 Generate unit tests (beta)

• Create a new PR

🛠️ Fix failing CI checks 💡

• Commit to this branch
• Create a new PR

• Autopilot · Keep fixing CodeRabbit findings and required CI, and resolving merge conflicts

---

Thanks for using CodeRabbit! It's free for OSS, and your support helps us grow. If you like it, consider giving us a shout-out.

❤️ Share

• X
• Mastodon
• Reddit
• LinkedIn

_{Comment @coderabbitai help to get the list of available commands.}

[njzjz-bot]

Agent: dot

Reviewed exact head 7d93082. No blocking findings in the style-registration change.

Checked both header guard layouts against LAMMPS's current StyleHeaderUtils.cmake marker parser and the generated-style source integration in its CMakeLists.txt. PAIR_CLASS remains the registration branch, nested LMP_KOKKOS guards protect all six markers, and the implementation/version checks remain in the non-registration branch. Regenerating the style source files after RegisterStyles updates the same generated translation units already attached to the LAMMPS target; the COMMAND guard retains the older header-generation-only path.

Local validation: preprocessed both exact-head headers with PAIR_CLASS/LMP_KOKKOS enabled and observed the expected three registrations per header. With KOKKOS disabled, both registration and implementation branches preprocess to empty output. I did not rebuild LAMMPS, run pair calculations, or validate CUDA here; the author's Serial build is distinct from these focused checks.