kokkos-regression.yaml

# GitHub action to build LAMMPS on Linux and run selected regression tests
name: "Kokkos OpenMP Regression Test"

on:
  push:
    branches:
      - develop

  workflow_dispatch:

jobs:
  build:
    name: Build LAMMPS with Kokkos OpenMP
    # restrict to official LAMMPS repository
    if: ${{ github.repository == 'lammps/lammps' }}
    runs-on: ubuntu-latest
    env:
      CCACHE_DIR: ${{ github.workspace }}/.ccache
    strategy:
      max-parallel: 6
      matrix:
        idx: [ 'pair-0', 'pair-1', 'fix-0', 'fix-1', 'compute', 'misc' ]

    steps:
    - name: Checkout repository
      uses: actions/checkout@v4
      with:
        fetch-depth: 2
        show-progress: false

    - name: Install extra packages
      run: |
        sudo apt-get update
        sudo apt-get install -y ccache ninja-build libeigen3-dev \
                     libcurl4-openssl-dev python3-dev \
                     mpi-default-bin mpi-default-dev

    - name: Create Build Environment
      run: mkdir build

    - name: Set up ccache
      uses: actions/cache@v4
      with:
        path: ${{ env.CCACHE_DIR }}
        key: linux-kokkos-ccache-${{ github.sha }}
        restore-keys: linux-kokkos-ccache-

    - name: Building LAMMPS via CMake
      shell: bash
      run: |
        ccache -z
        python3 -m venv linuxenv
        source linuxenv/bin/activate
        python3 -m pip install --upgrade pip
        python3 -m pip install numpy pyyaml junit_xml
        cmake -S cmake -B build \
              -C cmake/presets/gcc.cmake \
              -C cmake/presets/basic.cmake \
              -C cmake/presets/kokkos-openmp.cmake \
              -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
              -D CMAKE_C_COMPILER_LAUNCHER=ccache \
              -D BUILD_SHARED_LIBS=off \
              -D DOWNLOAD_POTENTIALS=off \
              -D PKG_AMOEBA=on \
              -D PKG_ASPHERE=on \
              -D PKG_BROWNIAN=on \
              -D PKG_CLASS2=on \
              -D PKG_COLLOID=on \
              -D PKG_CORESHELL=on \
              -D PKG_DIPOLE=on \
              -D PKG_DPD-BASIC=on \
              -D PKG_EXTRA-COMPUTE=on \
              -D PKG_EXTRA-FIX=on \
              -D PKG_EXTRA-MOLECULE=on \
              -D PKG_EXTRA-PAIR=on \
              -D PKG_GRANULAR=on \
              -D PKG_LEPTON=on \
              -D PKG_MC=on \
              -D PKG_MEAM=on \
              -D PKG_POEMS=on \
              -D PKG_PYTHON=on \
              -D PKG_QEQ=on \
              -D PKG_REAXFF=on \
              -D PKG_REPLICA=on \
              -D PKG_SRD=on \
              -D PKG_SPH=on \
              -D PKG_VORONOI=on \
              -G Ninja
        cmake --build build
        ccache -s

    - name: Run Regression Tests for Selected Examples
      shell: bash
      run: |
        source linuxenv/bin/activate
        python3 tools/regression-tests/get_kokkos_input.py \
               --examples-top-level=examples --batch-size=50 \
               --filter-out="balance;fire;gcmc;granregion;hyper;mc;mdi;mliap;neb;pace;prd;pour;python;rigid;snap;streitz;shear;ttm"

        export OMP_PROC_BIND=false
        python3 tools/regression-tests/run_tests.py \
               --lmp-bin=build/lmp \
               --config-file=tools/regression-tests/config_kokkos_openmp.yaml \
               --list-input=input-list-${{ matrix.idx }}-kk.txt \
               --output-file=output-${{ matrix.idx }}.xml \
               --progress-file=progress-${{ matrix.idx }}.yaml \
               --log-file=run-${{ matrix.idx }}.log \
               --quick-max=100

        tar -cvf kokkos-regression-test-${{ matrix.idx }}.tar run-${{ matrix.idx }}.log progress-${{ matrix.idx }}.yaml output-${{ matrix.idx }}.xml

    - name: Upload artifacts
      uses: actions/upload-artifact@v4
      with:
        name: kokkos-regression-test-artifact-${{ matrix.idx }}
        path: kokkos-regression-test-${{ matrix.idx }}.tar

  merge:
    runs-on: ubuntu-latest
    needs: build
    steps:
      - name: Merge Artifacts
        uses: actions/upload-artifact/merge@v4
        with:
          name: merged-kokkos-regresssion-artifact
          pattern: kokkos-regression-test-artifact-*