fix(lammps): share Kokkos runtime with LAMMPS

[njzjz-bot]

Summary

Backport 0005-share-lammps-kokkos-runtime.patch from conda-forge/deepmd-kit-feedstock@d02138263b0b30629fe28c68c8bcecc2b8644513.

A runtime LAMMPS plugin should reuse the Kokkos runtime already linked into liblammps. Linking Kokkos::kokkos again can create a second CUDA/Kokkos runtime instance and corrupt shutdown state when the plugin unloads.

Import the Kokkos include paths, compile definitions/options/features, and link options needed for device compilation while leaving runtime Kokkos symbols to liblammps; retain the CUDA and LIBDL helper targets when available.

Validation

• Single-file backport matching the feedstock patch.
• Split from fix: backport conda-forge build fixes #5985 so the runtime-linking change can be reviewed independently.
• Full build/runtime validation is left to upstream CI.

Agent: ChatGPT
Model: GPT-5.6 Sol

Summary by CodeRabbit

• Bug Fixes
  • Improved Kokkos plugin build configuration by correctly inheriting required include paths, compiler settings, and linker options.
  • Added conditional support for CUDA and dynamic loading capabilities when available.

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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: 8c140c4d-d974-438c-aa3a-bb8fd0fb5b15

📥 Commits

Reviewing files that changed from the base of the PR and between 6d45869 and c121e01.

📒 Files selected for processing (1)

• source/lmp/plugin/CMakeLists.txt

Included review availability: Your plan provides up to 8 included reviews per hour; 6 remain after this review.

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📝 Walkthrough

Walkthrough

The Kokkos plugin CMake configuration collects interface properties from available umbrella and component targets. It applies those properties to the plugin and preserves optional Kokkos::CUDA and Kokkos::LIBDL linkage.

Changes

Kokkos plugin configuration

Layer / File(s)	Summary
Propagate Kokkos interface properties source/lmp/plugin/CMakeLists.txt	The plugin collects Kokkos include directories, compile definitions, compile options, compile features, and link options from available targets. Optional Kokkos::CUDA and Kokkos::LIBDL targets remain linked.

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

Merge Risk: ⚪ Minimal · up to c121e

This localized build-configuration change is merge-ready after normal checks and review; no actionable merge-blocking risk remains.

Suggested reviewers: outisli

🚥 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 clearly describes the main change: sharing the Kokkos runtime between the LAMMPS plugin and LAMMPS.
Docstring Coverage	✅ Passed	No functions found in the changed files to evaluate docstring coverage. Skipping docstring coverage check. Docstring coverage is scoped to functions touched by this diff. Analyzed 0 functions across 0 files. (1 skipped: 1 unsupported.)
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.

✨ 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 78.84%. Comparing base (8cfd46e) to head (c121e01).

Additional details and impacted files

@@            Coverage Diff             @@
##           master    #5989      +/-   ##
==========================================
- 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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[njzjz]

During the requested Kokkos-enabled plugin validation, I found and fixed an additional build-tree compatibility issue in c121e013a: Kokkos::kokkos is an umbrella target in LAMMPS builds and may not directly define INTERFACE_INCLUDE_DIRECTORIES. The previous code therefore passed a NOTFOUND path to CMake. The fix collects non-link interface properties from the umbrella and component targets while still avoiding the static Kokkos runtimes.

Validated against stable_22Jul2025_update5, patch_10Sep2025, and patch_20Aug2026 with PKG_PLUGIN=ON, PKG_KOKKOS=ON, and DEEPMD_LAMMPS_KOKKOS=ON:

• all three plugin builds completed;
• plugin load and plugin list succeeded;
• all six DeepMD/DPA4Spin Kokkos aliases were registered;
• the plugin link lines contain no libkokkos*.a;
• the plugin defines no Kokkos runtime initialization/finalization symbols and has no Kokkos dynamic dependency;
• all three LAMMPS processes exited normally after loading the plugin.

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