test-library.yml

name: "Library"

on: [push, pull_request]


jobs:

  basicchecks:

    name: Basic checks
    runs-on: ubuntu-latest
    if: github.event_name == 'push' || github.event.pull_request.head.repo.full_name != github.repository
    outputs:
      hassecrets: ${{ steps.checksecrets.outputs.hassecrets }}
    env:
      CCACHE: ccache
      CCACHE_DIR: ~/.ccache

    steps:
      - name: Checkout Colvars
        uses: actions/checkout@v3

      - name: Load compiler cache
        uses: actions/cache@v3
        with:
          path: ~/.ccache
          key: ${{ runner.os }}-build-basic-${{ github.sha }}
          restore-keys: ${{ runner.os }}-build-basic-

      - name: Get small downloadable packages
        uses: actions/checkout@v3
        with:
          repository: 'Colvars/build-tools-packages'
          ref: 'master'
          path: 'devel-tools/packages'

      - name: Install build dependencies for library
        run: |
          sudo apt -y install ccache tcl8.6-dev clang

      - name: Test build recipes
        run: bash devel-tools/check_build_recipes

      - name: Convert BibTeX references to code
        shell: bash
        working-directory: doc
        run: |
          make update-code-refs
          if [ -n "$(git status --porcelain ../src/colvarmodule_refs.h)" ] ; then
              echo "Code citations out of date; please run make update-code-refs in the doc folder" >& 2
              exit 1
          fi

      - name: Build and test library (GCC)
        run: cmake -P devel-tools/build_test_library.cmake

      - name: Check documentation of command-line scripting interface
        shell: bash
        working-directory: doc
        run: |
          make update-cvscript-cmdline-doc
          if [ -n "$(git status --porcelain cvscript-tcl.tex)" ] ; then
              echo "Command-line scripting doc out of date; please run make update-cvscript-cmdline-doc and commit changes" >& 2
              exit 1
          fi

      - name: Build and test library (Clang)
        env:
          CMAKE_BUILD_DIR: build-clang
          CXX: clang++
          CC: clang
        run: cmake -P devel-tools/build_test_library.cmake

      - name: Build library with debug flags enabled
        run: cmake -D COLVARS_DEBUG=ON -P devel-tools/build_test_library.cmake

      - name: Print ccache statistics
        run: ${CCACHE} -s

      - name: Check whether secrets are available
        id: checksecrets
        env:
          PULL_ORACLE_DEVELOPER_STUDIO: ${{ secrets.PULL_ORACLE_DEVELOPER_STUDIO }}
        run: |
          echo "hassecrets=${{ env.PULL_ORACLE_DEVELOPER_STUDIO != '' }}" >> $GITHUB_OUTPUT


  build-doc:
    name: Build documentation
    runs-on: ubuntu-latest
    needs: basicchecks

    steps:
      - uses: actions/checkout@v3

      - name: Load containers cache
        uses: actions/cache@v3
        with:
          path: ~/.apptainer
          key: Linux-x86_64-containers-build-doc-2023-07-19

      - name: Install Apptainer
        shell: bash
        run: |
          sudo add-apt-repository -y ppa:apptainer/ppa
          sudo apt update
          sudo apt install -y apptainer-suid

      - name: Get container image
        shell: bash
        working-directory: devel-tools
        run: |
          apptainer remote status SylabsCloud || apptainer remote add --no-login SylabsCloud cloud.sylabs.io
          apptainer remote use SylabsCloud
          apptainer pull texlive.sif library://giacomofiorin/default/colvars_development:texlive

      - name: Checkout website repository
        uses: actions/checkout@v3
        with:
          repository: 'Colvars/colvars.github.io'
          path: 'website'

      - name: Build doc
        working-directory: website
        env:
          COLVARSDIR: ${{ github.workspace }}
          FORCE: 1  # Ignore error if branch isn't master
        run: apptainer exec ${COLVARSDIR}/devel-tools/texlive.sif make


  codeql:
    name: CodeQL analysis
    runs-on: ubuntu-latest
    needs: basicchecks
    if: ${{ ! github.event.repository.private }}

    steps:
      - uses: actions/checkout@v3

      - name: Install build dependencies for library
        run: |
          sudo apt-get -y install tcl8.6-dev

      - name: Checkout OpenMM (for Lepton library)
        uses: actions/checkout@v3
        with:
          repository: 'openmm/openmm'
          ref: 'master'
          path: 'openmm-source'

      - name: Initialize CodeQL
        uses: github/codeql-action/init@v2
        with:
          languages: cpp

      - name: Build Colvars library with CMake
        run: cmake -P devel-tools/build_test_library.cmake

      - name: Perform CodeQL Analysis
        uses: github/codeql-action/analyze@v2


  build-linux-x86_64-many:
    name: Linux x86_64 (many compilers)
    runs-on: ubuntu-latest
    needs: basicchecks
    if: github.event_name == 'push' || github.event.pull_request.head.repo.full_name != github.repository
    env:
      CCACHE: ccache
      CMAKE_GENERATOR: Ninja

    steps:
      - uses: actions/checkout@v3

      - name: Load compiler ccache
        uses: actions/cache@v3
        with:
          path: ~/.ccache
          key: ${{ runner.os }}-build-multiple-${{ github.sha }}
          restore-keys: ${{ runner.os }}-build-multiple-

      # Using an exact key to forgo saving it in case of a match (tarring up
      # is expensive); also including a date to allow a force-update.
      - name: Load containers cache
        uses: actions/cache@v3
        with:
          path: ~/.apptainer
          key: Linux-x86_64-containers-build-2023-09-05

      - name: Get small downloadable packages
        uses: actions/checkout@v3
        with:
          repository: 'Colvars/build-tools-packages'
          ref: 'master'
          path: 'devel-tools/packages'

      - name: Install Apptainer
        shell: bash
        run: |
          sudo add-apt-repository -y ppa:apptainer/ppa
          sudo apt update
          sudo apt install -y apptainer-suid

      - name: Get container image
        shell: bash
        working-directory: devel-tools
        run: |
          apptainer remote status SylabsCloud || apptainer remote add --no-login SylabsCloud cloud.sylabs.io
          apptainer remote use SylabsCloud
          apptainer pull CentOS7-devel.sif library://giacomofiorin/default/colvars_development:centos7
          apptainer pull CentOS9-devel.sif library://giacomofiorin/default/colvars_development:centos9

      - name: GCC 4.8, C++11 (CentOS 7)
        env:
          CXX_STANDARD: 11
          CXX: g++
          CXX_VERSION: 4.8
          CC: gcc
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS7-devel.sif \
          cmake3 -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake

      - name: Clang 3.4, C++11 (CentOS 7)
        env:
          CXX_STANDARD: 11
          CXX: clang++
          CXX_VERSION: 11
          CC: clang
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS7-devel.sif \
          cmake3 -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake

      - name: Clang 7, C++17 (CentOS 7)
        env:
          CXX_STANDARD: 17
          CXX: clang++
          CXX_VERSION: 7
          CC: clang
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS7-devel.sif \
          scl enable llvm-toolset-${CXX_VERSION} -- \
          cmake3 -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake

      - name: GCC 8, C++14 (CentOS 7)
        env:
          CXX_STANDARD: 14
          CXX: g++
          CXX_VERSION: 8
          CC: gcc
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS7-devel.sif \
          scl enable devtoolset-${CXX_VERSION} -- \
          cmake3 -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake

      - name: GCC 8, C++17 (CentOS 7)
        env:
          CXX_STANDARD: 17
          CXX: g++
          CXX_VERSION: 8
          CC: gcc
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS7-devel.sif \
          scl enable devtoolset-${CXX_VERSION} -- \
          cmake3 -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake

      - name: GCC 9, C++14 (CentOS 7)
        env:
          CXX_STANDARD: 14
          CXX: g++
          CXX_VERSION: 9
          CC: gcc
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS7-devel.sif \
          scl enable devtoolset-${CXX_VERSION} -- \
          cmake3 -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake

      - name: GCC 10, C++17 (CentOS 7)
        env:
          CXX_STANDARD: 17
          CXX: g++
          CXX_VERSION: 10
          CC: gcc
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS7-devel.sif \
          scl enable devtoolset-${CXX_VERSION} -- \
          cmake3 -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake


      - name: GCC 11, C++11 (CentOS 9)
        env:
          CXX_STANDARD: 11
          CXX: g++
          CXX_VERSION: 11
          CC: gcc
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS9-devel.sif \
          cmake -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake

      - name: GCC 11, C++14 (CentOS 9)
        env:
          CXX_STANDARD: 14
          CXX: g++
          CXX_VERSION: 11
          CC: gcc
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS9-devel.sif \
          cmake -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake

      - name: GCC 11, C++17 (CentOS 9)
        env:
          CXX_STANDARD: 17
          CXX: g++
          CXX_VERSION: 11
          CC: gcc
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS9-devel.sif \
          cmake -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake

      - name: GCC 11, C++20 (CentOS 9)
        env:
          CXX_STANDARD: 20
          CXX: g++
          CXX_VERSION: 11
          CC: gcc
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS9-devel.sif \
          cmake -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake

      - name: GCC 12, C++11 (CentOS 9)
        env:
          CXX_STANDARD: 11
          CXX: g++
          CXX_VERSION: 12
          CC: gcc
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS9-devel.sif \
          scl enable gcc-toolset-12 -- \
          cmake -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake

      - name: GCC 12, C++20 (CentOS 9)
        env:
          CXX_STANDARD: 20
          CXX: g++
          CXX_VERSION: 12
          CC: gcc
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS9-devel.sif \
          scl enable gcc-toolset-12 -- \
          cmake -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake

      - name: Clang 16, C++11 (CentOS 9)
        env:
          CXX_STANDARD: 11
          CXX: clang++
          CXX_VERSION: 16
          CC: clang
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS9-devel.sif \
          cmake -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake

      - name: Clang 16, C++17 (CentOS 9)
        env:
          CXX_STANDARD: 17
          CXX: clang++
          CXX_VERSION: 16
          CC: clang
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS9-devel.sif \
          cmake -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake

      - name: Clang 16, C++20 (CentOS 9)
        env:
          CXX_STANDARD: 20
          CXX: clang++
          CXX_VERSION: 16
          CC: clang
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS9-devel.sif \
          cmake -D CMAKE_CXX_STANDARD=${CXX_STANDARD} -P devel-tools/build_test_library.cmake


  build-linux-x86_64-sun:
    name: Linux x86_64 (Sun compiler)
    runs-on: ubuntu-latest
    needs: basicchecks
    if: needs.basicchecks.outputs.hassecrets == 'true'
    steps:
      - uses: actions/checkout@v3

      - name: Load containers cache
        uses: actions/cache@v3
        with:
          path: ~/.apptainer
          key: Linux-x86_64-containers-build-2023-09-05

      - name: Checkout Sun compiler (Oracle Developer Studio)
        uses: actions/checkout@v3
        with:
          repository: 'Colvars/oracle'
          ssh-key: ${{ secrets.PULL_ORACLE_DEVELOPER_STUDIO }}
          ref: 'master'
          path: ${{github.workspace}}/oracle

      - name: Get small downloadable packages
        uses: actions/checkout@v3
        with:
          repository: 'Colvars/build-tools-packages'
          ref: 'master'
          path: 'devel-tools/packages'

      - name: Install Apptainer
        shell: bash
        run: |
          sudo add-apt-repository -y ppa:apptainer/ppa
          sudo apt update
          sudo apt install -y apptainer-suid

      - name: Get container image
        shell: bash
        working-directory: devel-tools
        run: |
          apptainer remote status SylabsCloud || apptainer remote add --no-login SylabsCloud cloud.sylabs.io
          apptainer remote use SylabsCloud
          apptainer pull CentOS7-devel.sif library://giacomofiorin/default/colvars_development:centos7
          apptainer pull CentOS9-devel.sif library://giacomofiorin/default/colvars_development:centos9

      - name: Build library with Sun compiler (Oracle Developer Studio)
        shell: bash
        env:
          CC: ${{github.workspace}}/oracle/developerstudio12.6/bin/cc
          CXX: ${{github.workspace}}/oracle/developerstudio12.6/bin/CC
        run: |
          apptainer exec ${{github.workspace}}/devel-tools/CentOS7-devel.sif \
          cmake3 -D CMAKE_CXX_STANDARD=11 -P devel-tools/build_test_library.cmake


  build-windows-x86_64-msvc:
    name: Windows x86_64 (MSVC)
    runs-on: windows-latest
    needs: basicchecks
    if: github.event_name == 'push' || github.event.pull_request.head.repo.full_name != github.repository

    steps:

      - uses: actions/checkout@v3

      - name: Get small downloadable packages
        uses: actions/checkout@v3
        with:
          repository: 'Colvars/build-tools-packages'
          ref: 'master'
          path: 'devel-tools/packages'

      - name: Build and test library with CMake
        # We need to set CMAKE_SYSTEM_NAME manually in script mode
        run: cmake -D CMAKE_SYSTEM_NAME=Windows -P devel-tools/build_test_library.cmake


  build-macos-x86_64-clang:
    name: macOS x86_64 (AppleClang)
    runs-on: macos-latest
    needs: basicchecks
    if: github.event_name == 'push' || github.event.pull_request.head.repo.full_name != github.repository

    steps:

      - uses: actions/checkout@v3

      - name: Get small downloadable packages
        uses: actions/checkout@v3
        with:
          repository: 'Colvars/build-tools-packages'
          ref: 'master'
          path: 'devel-tools/packages'

      - name: Build and test library with CMake
        # We need to set CMAKE_SYSTEM_NAME manually in script mode
        run: cmake -D CMAKE_SYSTEM_NAME=Darwin -P devel-tools/build_test_library.cmake