ci-nightly.yml

name: CI - nightly branch

on:
  workflow_dispatch:
  schedule:
    # Nightly tests run on main by default:
    #   Scheduled workflows run on the latest commit on the default or base branch.
    #   (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule)
    - cron: "0 0 * * *"

jobs:
  test:
    name: Test on ${{ matrix.os }}, Python ${{ matrix.python }}
    runs-on: ${{ matrix.os }}
    env:
      CCACHE_BASEDIR: "${{ github.workspace }}/openmm"
      CCACHE_DIR: "${{ github.workspace }}/openmm/.ccache"
      CCACHE_COMPRESS: true
      CCACHE_COMPRESSLEVEL: 6
      CCACHE_MAXSIZE: 400M
      CMAKE_FLAGS: |
        -DOPENMM_BUILD_OPENCL_LIB=OFF \
        -DOPENMM_BUILD_OPENCL_TESTS=OFF \
    strategy:
      fail-fast: false
      matrix:
        os:
          - ubuntu-latest
          - macos-latest
        python:
          - 3.7

    steps:
      - name: Checkout openmm-cookbook (nightly branch if it exists, default otherwise)
        run: |
          COOKBOOK_REPO="${GITHUB_SERVER_URL}/${GITHUB_REPOSITORY}.git"
          COOKBOOK_DIR="${GITHUB_WORKSPACE}/openmm-cookbook"

          if git ls-remote --exit-code --heads "${COOKBOOK_REPO}" nightly; then
            git clone --branch nightly --depth 1 "${COOKBOOK_REPO}" "${COOKBOOK_DIR}"
          else
            git clone --depth 1 "${COOKBOOK_REPO}" "${COOKBOOK_DIR}"
          fi

      - name: Checkout openmm
        uses: actions/checkout@v2
        with:
          repository: openmm/openmm
          path: openmm

      - uses: conda-incubator/setup-miniconda@v2
        name: "Prepare openmm dev dependencies"
        with:
          python-version: ${{ matrix.python }}
          activate-environment: build
          environment-file: openmm/devtools/ci/gh-actions/conda-envs/build-${{ matrix.os }}.yml
          auto-activate-base: false
          miniforge-version: latest
          miniforge-variant: Mambaforge
          use-mamba: true

      - name: Install nbval for tests
        shell: bash -l {0}
        run: mamba install nbval

      - name: "Prepare ccache"
        id: prepare-ccache
        shell: bash -l {0}
        run: |
          echo "::set-output name=key::$(echo "${{ matrix.name }}" | tr -d ' .')"
          echo "::set-output name=timestamp::$(date +%Y%m%d-%H%M%S)"

          ccache -p
          ccache -z

      - name: "Restore ccache"
        uses: actions/cache@v1.1.0
        with:
          path: .ccache
          key: ccache-${{ secrets.CACHE_VERSION }}-${{ steps.prepare-ccache.outputs.key }}-${{ steps.prepare-ccache.outputs.timestamp }}
          restore-keys: |
            ccache-${{ secrets.CACHE_VERSION }}-${{ steps.prepare-ccache.outputs.key }}-

      - name: "Set SDK on MacOS (if needed)"
        if: startsWith(matrix.os, 'macos')
        run: source openmm/devtools/ci/gh-actions/scripts/install_macos_sdk.sh

      - name: "Configure build with CMake"
        shell: bash -l {0}
        run: |
          mkdir openmm/build
          cd openmm/build

          cmake .. \
            -DCMAKE_INSTALL_PREFIX=${CONDA_PREFIX} \
            -DCMAKE_PREFIX_PATH=${CONDA_PREFIX} \
            -DCMAKE_C_COMPILER_LAUNCHER=ccache \
            -DCMAKE_CXX_COMPILER_LAUNCHER=ccache \
            ${{ matrix.CMAKE_FLAGS }}

      - name: "Build OpenMM"
        shell: bash -l {0}
        run: |
          cd openmm/build
          make -j2 install

      - name: "Build Python wrappers"
        shell: bash -l {0}
        run: |
          cd openmm/build
          make -j2 PythonInstall

      - name: "Check ccache performance"
        shell: bash -l {0}
        run: ccache -s

      - name: Run example notebooks
        shell: bash -l {0}
        # --nbval-lax: Only check output when cell is marked
        # https://nbval.readthedocs.io/en/latest/#Using-tags-instead-of-comments
        run: |
          cd openmm-cookbook
          pytest -v --nbval-lax notebooks/cookbook