quick-regression.yml

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

on:
  pull_request:
    branches:
      - develop

  workflow_dispatch:

concurrency:
  group: ${{ github.event_name }}-${{ github.workflow }}-${{ github.ref }}
  cancel-in-progress: ${{github.event_name == 'pull_request'}}

jobs:
  build:
    name: Build LAMMPS
    # restrict to official LAMMPS repository
    if: ${{ github.repository == 'lammps/lammps' }}
    runs-on: ubuntu-latest
    env:
      CCACHE_DIR: ${{ github.workspace }}/.ccache
    strategy:
      max-parallel: 4
      matrix:
        idx: [ 0, 1, 2, 3 ]

    steps:
    - name: Checkout repository
      uses: actions/checkout@v4
      with:
        fetch-depth: 0
        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: ${{ env.CCACHE_DIR }}
        key: linux-quick-ccache-${{ github.sha }}
        restore-keys: linux-quick-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/most.cmake \
              -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
              -D CMAKE_C_COMPILER_LAUNCHER=ccache \
              -D BUILD_SHARED_LIBS=off \
              -D DOWNLOAD_POTENTIALS=off \
              -D PKG_MANIFOLD=on \
              -D PKG_ML-PACE=on \
              -D PKG_ML-RANN=on \
              -D PKG_RHEO=on \
              -D PKG_PTM=on \
              -D PKG_PYTHON=on \
              -D PKG_QTB=on \
              -D PKG_SMTBQ=on \
              -G Ninja
        cmake --build build
        ccache -s

    - name: Run Regression Tests for Modified Styles
      shell: bash
      run: |
        source linuxenv/bin/activate
        python3 tools/regression-tests/run_tests.py \
               --lmp-bin=build/lmp \
               --config-file=tools/regression-tests/config_quick.yaml \
               --examples-top-level=examples \
               --quick-reference=tools/regression-tests/reference.yaml \
               --quick --quick-branch=origin/develop --quick-max=100 --num-workers=4

        if [ -f input-list-${{ matrix.idx }}.txt ]
        then \
           python3 tools/regression-tests/run_tests.py \
               --lmp-bin=build/lmp \
               --config-file=tools/regression-tests/config_quick.yaml \
               --list-input=input-list-${{ matrix.idx }}.txt \
               --output-file=output-${{ matrix.idx }}.xml \
               --progress-file=progress-${{ matrix.idx }}.yaml \
               --log-file=run-${{ matrix.idx }}.log
        fi

        tar -cvf quick-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: quick-regression-test-artifact-${{ matrix.idx }}
        path: quick-regression-test-${{ matrix.idx }}.tar

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