fix: backport conda-forge build fixes - #5985
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Backport the deepmd-kit-targeted patches from conda-forge/deepmd-kit-feedstock@d021382. The CUDA fatbin patch is intentionally excluded because it targets the separate LAMMPS source tree. Agent: ChatGPT Model: GPT-5.6 Sol
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This was referenced Aug 22, 2026
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## master #5985 +/- ##
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- Coverage 79.10% 78.84% -0.26%
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## 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 deepmodeling#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 <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## 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. <!-- end of auto-generated comment: release notes by coderabbit.ai --> --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
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## Summary Backport `0002-support-lammps-2025-kokkos-api.patch` from `conda-forge/deepmd-kit-feedstock@d02138263b0b30629fe28c68c8bcecc2b8644513`. Support both the LAMMPS 22Jul2025 Kokkos API and newer LAMMPS releases by selecting the appropriate reverse-communication buffer and per-atom energy accumulator types from `LAMMPS_VERSION_NUMBER`. ## Validation - Four-file backport matching the feedstock patch. - Split from deepmodeling#5985 so the compatibility change can be reviewed independently. - Full build is left to upstream CI. Agent: ChatGPT Model: GPT-5.6 Sol <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## Summary by CodeRabbit - **Compatibility** - Improved support across multiple LAMMPS versions for Kokkos-based DeepMD and DPA-4-spin simulations. - Updated reverse communication and per-atom energy handling to use version-compatible data formats. - **Bug Fixes** - Resolved compatibility issues that could affect reverse communication and energy accumulation across LAMMPS releases. - Preserved existing force, magnetic-force, and virial calculation behavior. <!-- end of auto-generated comment: release notes by coderabbit.ai -->
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## 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 deepmodeling#5985 so plugin registration can be reviewed independently. - Full build/runtime validation is left to upstream CI. Agent: ChatGPT Model: GPT-5.6 Sol <!-- This is an auto-generated comment: release notes by coderabbit.ai --> ## 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. <!-- end of auto-generated comment: release notes by coderabbit.ai --> ## Dependencies and follow-up validation Merge order: corrected deepmodeling#5987, then deepmodeling#5989, then this PR. The Kokkos registrations in this PR depend on the compatibility boundary from deepmodeling#5987 and the shared-runtime linkage from deepmodeling#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 Co-authored-by: OutisLi <137472077+OutisLi@users.noreply.github.com>
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Summary
Superseded by the split PRs:
0001)0002)0004)0005)0003-kokkos-build-cuda-fatbins.patchremains excluded because it targets the separate LAMMPS source tree rather than DeePMD-kit.Agent: ChatGPT
Model: GPT-5.6 Sol