fix(lammps): register Kokkos plugin styles

[njzjz-bot]

Summary

Backport 0004-register-lammps-kokkos-plugin-styles.patch from conda-forge/deepmd-kit-feedstock@d02138263b0b30629fe28c68c8bcecc2b8644513.

Runtime LAMMPS plugins do not consume the PairStyle declarations used by the built-in package machinery, so explicitly register:

• deepmd/kk
• deepmd/kk/device
• deepmd/kk/host
• dpa4spin/kk
• dpa4spin/kk/device
• dpa4spin/kk/host

The newly registered Kokkos plugin styles are attributed to Tiancheng Li via plugin.author.

Validation

• Single-file change derived from the feedstock patch, with only the requested author attribution adjusted.
• Existing non-Kokkos plugin author fields are unchanged.
• Split from fix: backport conda-forge build fixes #5985 so plugin registration can be reviewed independently.
• Full build/runtime validation is left to upstream CI.

Agent: ChatGPT
Model: GPT-5.6 Sol

Summary by CodeRabbit

• New Features
  • Added Kokkos-enabled support for DeepMD and DPA-4Spin pair styles.
  • Added host and device runtime variants for improved compatibility across supported execution environments.
  • Registered additional pair-style aliases so these implementations can be selected through standard runtime configuration.

Dependencies and follow-up validation

Merge order: corrected #5987, then #5989, then this PR. The Kokkos registrations in this PR depend on the compatibility boundary from #5987 and the shared-runtime linkage from #5989.

Validated the combined changes with DEEPMD_LAMMPS_KOKKOS=ON, PKG_PLUGIN=ON, and PKG_KOKKOS=ON against stable_22Jul2025_update5, patch_10Sep2025, and patch_20Aug2026. In every build, plugin load succeeded and plugin list reported all six aliases: deepmd/kk, deepmd/kk/device, deepmd/kk/host, dpa4spin/kk, dpa4spin/kk/device, and dpa4spin/kk/host.

Coding agent: Codex
Codex version: codex-cli 0.149.0
Model: gpt-5.6-sol
Reasoning effort: xhigh

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[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: 70ef292e-6138-43b6-9413-dbb9dfc619ef

📥 Commits

Reviewing files that changed from the base of the PR and between 8cfd46e and b9c4d8c.

📒 Files selected for processing (1)

• source/lmp/plugin/deepmdplugin.cpp

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📝 Walkthrough

Walkthrough

The plugin now includes Kokkos pair implementations, defines host and device factories, and registers Kokkos aliases for the deepmd and dpa4spin pair styles when Kokkos is enabled.

Changes

Kokkos pair-style integration

Layer / File(s)	Summary
Kokkos headers and factories source/lmp/plugin/deepmdplugin.cpp	The plugin conditionally includes Kokkos pair headers and defines host and device factories for PairDeepMDKokkos and PairDPA4SpinKokkos.
Runtime alias registration source/lmp/plugin/deepmdplugin.cpp	The plugin registers deepmd/kk, deepmd/kk/device, deepmd/kk/host, dpa4spin/kk, dpa4spin/kk/device, and dpa4spin/kk/host.

Estimated code review effort: 3 (Moderate) | ~15 minutes

Merge Risk: ⚪ Minimal · up to b9c4d

This localized change registers the listed Kokkos plugin styles without any identified merge-blocking risk; it is merge-ready after normal checks and review.

🚥 Pre-merge checks | ✅ 4 | ❌ 1

❌ Failed checks (1 warning)

Check name	Status	Explanation	Resolution
Docstring Coverage	⚠️ Warning	Docstring coverage is 12.50% which is insufficient. The required threshold is 80.00%. Docstring coverage is scoped to functions touched by this diff. Analyzed 8 functions across 1 files.	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 and concisely describes registering the LAMMPS Kokkos plugin styles, which is the main change.

✨ Finishing Touches 💡 1

🛠️ Fix failing CI checks 💡

• Create stacked PR
• Commit on current branch

🧪 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 78.84%. Comparing base (8cfd46e) to head (b9c4d8c).

Additional details and impacted files

@@            Coverage Diff             @@
##           master    #5988      +/-   ##
==========================================
- Coverage   79.10%   78.84%   -0.26%     
==========================================
  Files        1105     1105              
  Lines      130981   130981              
  Branches     4771     4771              
==========================================
- Hits       103609   103273     -336     
- Misses      25686    26024     +338     
+ Partials     1686     1684       -2     

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[OutisLi]

The registration mapping itself looks correct, but this PR has runtime/build dependencies that should be explicit before merge. The upstream workflows never enable DEEPMD_LAMMPS_KOKKOS, so the new #ifdef LMP_KOKKOS block is not compiled there. The successful feedstock validation applied patches 0002, 0004, and 0005 together: #5987 supplies compatibility with the documented stable_22Jul2025 API, while #5989 removes the duplicate Kokkos runtime that its own description notes can corrupt shutdown when the plugin unloads. Please ensure the corrected #5987 and #5989 are merged before #5988 (or stack this PR on them), and validate an enabled Kokkos-plugin build plus plugin list; otherwise the aliases become discoverable while the corresponding plugin path remains known-unsafe and the upstream green checks do not exercise it.

[njzjz]

The dependency and merge order are now explicit in the PR description: corrected #5987, then #5989, then #5988. No source change was needed in the registration mapping itself.

I validated the combined changes with PKG_PLUGIN=ON, PKG_KOKKOS=ON, and DEEPMD_LAMMPS_KOKKOS=ON against stable_22Jul2025_update5, patch_10Sep2025, and patch_20Aug2026. In every case, the enabled plugin built and loaded successfully, and plugin list reported:

• deepmd/kk
• deepmd/kk/device
• deepmd/kk/host
• dpa4spin/kk
• dpa4spin/kk/device
• dpa4spin/kk/host

The #5989 linkage check also confirmed that the plugin contains no Kokkos static archive, Kokkos runtime definition, or Kokkos dynamic dependency.

Coding agent: Codex
Codex version: codex-cli 0.149.0
Model: gpt-5.6-sol
Reasoning effort: xhigh