FlexAIDdS/.github/workflows/ci.yml at claude/write-implementation-MglRZ · lmorency/FlexAIDdS · GitHub

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name: FlexAID CI

on:
  push:
  pull_request:
  workflow_dispatch:

concurrency:
  group: ci-${{ github.workflow }}-${{ github.ref }}
  cancel-in-progress: true

jobs:
  pure_python_results:
    name: Pure Python results tests
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v4
      - uses: actions/setup-python@v5
        with:
          python-version: '3.11'
      - name: Install test dependencies
        run: |
          python -m pip install --upgrade pip
          python -m pip install pytest
      - name: Run read-only loader tests
        run: |
          PYTHONPATH=python pytest -q \
            python/tests/test_results_io.py \
            python/tests/test_results_loader_models.py

  cxx_core_build:
    name: C++ core (${{ matrix.name }})
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        include:
          - name: linux-gcc
            os: ubuntu-latest
            cc: gcc
            cxx: g++
          - name: linux-clang
            os: ubuntu-latest
            cc: clang
            cxx: clang++
          - name: macos-clang
            os: macos-latest
            cc: clang
            cxx: clang++
    steps:
      - uses: actions/checkout@v4
      - name: Install Linux dependencies
        if: runner.os == 'Linux'
        run: |
          sudo apt-get update
          sudo apt-get install -y cmake ninja-build libeigen3-dev libomp-dev
      - name: Install macOS dependencies
        if: runner.os == 'macOS'
        run: |
          brew install cmake ninja libomp eigen
      - name: Configure
        shell: bash
        run: |
          export CC=${{ matrix.cc }}
          export CXX=${{ matrix.cxx }}
          CMAKE_ARGS=(
            -S . -B build -G Ninja
            -DCMAKE_BUILD_TYPE=Release
            -DFLEXAIDS_USE_CUDA=OFF
            -DFLEXAIDS_USE_METAL=OFF
            -DBUILD_PYTHON_BINDINGS=OFF
            -DBUILD_TESTING=ON
          )
          # Homebrew on Apple Silicon installs to /opt/homebrew
          if [ "$RUNNER_OS" = "macOS" ]; then
            CMAKE_ARGS+=(-DCMAKE_PREFIX_PATH="$(brew --prefix)")
          fi
          cmake "${CMAKE_ARGS[@]}"
      - name: Build
        run: cmake --build build --parallel
      - name: Test
        run: ctest --test-dir build --output-on-failure

  python_bindings_smoke:
    name: Python bindings smoke test
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v4
      - uses: actions/setup-python@v5
        with:
          python-version: '3.11'
      - name: Install build dependencies
        run: |
          sudo apt-get update
          sudo apt-get install -y cmake ninja-build
          python -m pip install --upgrade pip
          python -m pip install 'pybind11[global]' pytest
      - name: Configure Python bindings
        run: |
          cmake -S . -B build-python -G Ninja \
            -DCMAKE_BUILD_TYPE=Release \
            -DBUILD_PYTHON_BINDINGS=ON \
            -DPYBIND11_FINDPYTHON=ON \
            -DFLEXAIDS_USE_OPENMP=OFF \
            -DFLEXAIDS_USE_EIGEN=OFF \
            -DFLEXAIDS_USE_CUDA=OFF \
            -DFLEXAIDS_USE_METAL=OFF \
            -DCMAKE_LIBRARY_OUTPUT_DIRECTORY=${{ github.workspace }}/python/flexaidds
      - name: Build Python extension
        run: cmake --build build-python --parallel --target _core
      - name: Run statmech smoke test
        run: |
          PYTHONPATH=python pytest -q python/tests/test_statmech_smoke.py