check-examples.yml

# GitHub action to build LAMMPS on Linux and check that all example input
# scripts parse, set up, and take one step without crashing: run_tests.py
# --preflight-only runs every input with "-skiprun" appended, so the loops of
# all run and minimize commands end after one step.  Two MPI processes
# exercise the domain decomposition and the initial communication.
# The build configuration matches unittest-fftw.yaml (without the unit tests)
# and shares its ccache cache.
name: "Check example inputs /w -skiprun"

on:
  push:
    branches:
      - develop
      - maintenance
  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: Check example inputs
    if: ${{ github.repository == 'lammps/lammps' }}
    runs-on: ubuntu-latest
    env:
      CCACHE_DIR: ${{ github.workspace }}/.ccache

    steps:
    - name: Checkout repository
      uses: actions/checkout@v7
      with:
        fetch-depth: 2

    - name: Install extra packages
      run: |
        sudo apt-get update
        sudo apt-get install -y ccache \
                                libeigen3-dev \
                                libcurl4-openssl-dev \
                                libfftw3-dev \
                                mold \
                                mpi-default-bin \
                                mpi-default-dev \
                                ninja-build \
                                python3-dev

    - name: Create Build Environment
      run: mkdir build

    - name: Set up ccache
      uses: actions/cache@v6
      with:
        path: ${{ env.CCACHE_DIR }}
        key: linux-fftw-ccache-${{ github.sha }}
        restore-keys: linux-fftw-ccache-

    - name: Building LAMMPS via CMake
      shell: bash
      run: |
        ccache -z -M 5
        python3 -m venv linuxenv
        source linuxenv/bin/activate
        python3 -m pip install numpy
        python3 -m pip install pyyaml
        cmake -S cmake -B build \
              -C cmake/presets/gcc.cmake \
              -C cmake/presets/most.cmake \
              -C cmake/presets/kokkos-openmp.cmake \
              -D CMAKE_CXX_COMPILER_LAUNCHER=ccache \
              -D CMAKE_C_COMPILER_LAUNCHER=ccache \
              -D BUILD_MPI=on \
              -D BUILD_SHARED_LIBS=on \
              -D FFT=FFTW3 \
              -D DOWNLOAD_POTENTIALS=off \
              -D ENABLE_TESTING=off \
              -D MLIAP_ENABLE_ACE=on \
              -D MLIAP_ENABLE_PYTHON=off \
              -D PKG_LATBOLTZ=on \
              -D PKG_MESONT=off \
              -D PKG_MANIFOLD=on \
              -D PKG_ML-PACE=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: Check example inputs with -skiprun
      shell: bash
      run: |
        source linuxenv/bin/activate
        export OMP_NUM_THREADS=1
        export OMP_PROC_BIND=false
        # some example inputs reference bundled potential files without a path
        export LAMMPS_POTENTIALS=$PWD/potentials
        python3 tools/regression-tests/run_tests.py \
               --lmp-bin=build/lmp \
               --config-file=tools/regression-tests/config_skiprun.yaml \
               --examples-top-level=examples \
               --preflight-only \
               --walltime-ref=1 \
               --output-file=check-examples.xml \
               --progress-file=progress.yaml \
               --failure-file=failure.yaml \
               --log-file=run.log
        python3 tools/regression-tests/merge_results.py \
               --title "Example input -skiprun check" \
               --summary - check-examples.xml >> $GITHUB_STEP_SUMMARY

    - name: Upload check results
      if: ${{ always() }}
      uses: actions/upload-artifact@v7
      with:
        name: check-examples-results
        path: |
          check-examples.xml
          progress.yaml
          failure.yaml
          run.log

    - name: Stop on failed example inputs
      shell: bash
      run: |
        if [ -s failure.yaml ]; then
          echo "The following example inputs failed the -skiprun check:"
          cat failure.yaml
          exit 1
        fi