Read MBIS charges from ORCA output #32
Workflow file for this run
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| name: CMake Windows Build | |
| # Many thanks to Cristian Adam for examples | |
| # e.g. https://github.com/cristianadam/HelloWorld/blob/master/.github/workflows/build_cmake.yml | |
| # https://cristianadam.eu/20191222/using-github-actions-with-c-plus-plus-and-cmake/ | |
| # This workflow will build and sign on Windows | |
| # .. since SignPath requires only a Windows build in the action | |
| # .. to successfully sign | |
| on: [push, pull_request, workflow_dispatch] | |
| env: | |
| QT_VERSION: 5.15.2 | |
| FEATURES: -DBUILD_GPL_PLUGINS=ON -DWITH_COORDGEN=OFF -DUSE_VTK=ON -DUSE_3DCONNEXION=ON | |
| concurrency: | |
| group: ${{ github.workflow }}-${{ github.ref }} | |
| cancel-in-progress: true | |
| jobs: | |
| build: | |
| name: ${{ matrix.config.name }} | |
| runs-on: ${{ matrix.config.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| config: | |
| - { | |
| name: "Windows Latest MSVC", artifact: "Win64.exe", | |
| os: windows-latest, | |
| cc: "cl", cxx: "cl", | |
| build_type: "Release", | |
| cmake_flags: "-DBUILD_MOLEQUEUE=OFF", | |
| build_flags: "-j 2", | |
| cpack_flags: "-G NSIS", | |
| } | |
| steps: | |
| - name: Install Dependencies (Windows) | |
| if: runner.os == 'Windows' | |
| run: choco install ninja | |
| - name: Checkout openchemistry | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: openchemistry/openchemistry | |
| submodules: recursive | |
| - name: Checkout avogadroapp | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: openchemistry/avogadroapp | |
| path: avogadroapp | |
| - name: Checkout molecules | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: openchemistry/molecules | |
| path: molecules | |
| - name: Checkout fragments | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: openchemistry/fragments | |
| path: fragments | |
| - name: Checkout crystals | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: openchemistry/crystals | |
| path: crystals | |
| - name: Checkout i18n | |
| uses: actions/checkout@v4 | |
| with: | |
| repository: openchemistry/avogadro-i18n | |
| path: avogadro-i18n | |
| - name: Checkout avogadrolibs | |
| uses: actions/checkout@v4 | |
| with: | |
| path: avogadrolibs | |
| - name: Install Qt | |
| uses: jurplel/install-qt-action@v3 | |
| with: | |
| aqtversion: '==3.1.*' | |
| cache: true | |
| version: ${{ env.QT_VERSION }} | |
| - name: Configure MSVC Command Prompt | |
| if: runner.os == 'Windows' | |
| uses: ilammy/msvc-dev-cmd@v1 | |
| with: | |
| arch: x64 | |
| - name: Grab cache files | |
| uses: actions/cache@v4 | |
| if: runner.os != 'Windows' | |
| with: | |
| path: | | |
| ${{ runner.workspace }}/build/Downloads | |
| key: ${{ matrix.config.name }}-downloads | |
| - name: Configure | |
| run: | | |
| if [ ! -d "${{ runner.workspace }}/build" ]; then mkdir "${{ runner.workspace }}/build"; fi | |
| cd "${{ runner.workspace }}/build" | |
| CC=${{matrix.config.cc}} CXX=${{matrix.config.cxx}} cmake $GITHUB_WORKSPACE ${{env.FEATURES}} -DCMAKE_BUILD_TYPE=${{matrix.config.build_type}} ${{matrix.config.cmake_flags}} | |
| shell: bash | |
| - name: Build | |
| run: | | |
| CC=${{matrix.config.cc}} CXX=${{matrix.config.cxx}} cmake --build . --config ${{matrix.config.build_type}} ${{matrix.config.build_flags}} | |
| shell: bash | |
| working-directory: ${{ runner.workspace }}/build | |
| - name: Create Windows Package | |
| if: matrix.config.os == 'windows-latest' | |
| shell: bash | |
| run: | | |
| [[ ! "${GITHUB_REF}" =~ "tags" ]] && export SNAPSHOT_DATE=`date -j "+%d-%m-%y"` | |
| cpack ${{ matrix.config.cpack_flags }} | |
| working-directory: ${{ runner.workspace }}/build/avogadroapp | |
| continue-on-error: true | |
| env: | |
| OPENSSL_ROOT_DIR: ${{ matrix.config.ssl_env }} | |
| - name: Upload | |
| if: matrix.config.artifact != 0 | |
| id: upload-artifact | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| path: ${{ runner.workspace }}/build/avogadroapp/Avogadro*.* | |
| name: ${{ matrix.config.artifact }} | |
| - name: Sign Windows release | |
| if: github.event_name == 'push' && startsWith(github.event.ref, 'refs/tags/') | |
| uses: signpath/github-action-submit-signing-request@v1 | |
| with: | |
| api-token: '${{ secrets.SIGNPATH_API_TOKEN }}' | |
| organization-id: '${{ secrets.SIGNPATH_ORG_ID }}' | |
| project-slug: 'avogadrolibs' | |
| signing-policy-slug: 'release-signing' | |
| github-artifact-id: '${{ steps.upload-artifact.outputs.artifact-id }}' | |
| wait-for-completion: true | |
| output-artifact-directory: '../build/' | |
| - name: Upload | |
| if: matrix.config.artifact != 0 | |
| id: upload-signed-artifact | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| path: ${{ runner.workspace }}/build/Avogadro2*.* | |
| name: 'Win64-signed.exe' | |
| - name: Setup tmate session | |
| if: failure() | |
| uses: mxschmitt/action-tmate@v3 | |
| - name: Cleanup | |
| if: ${{ always() }} # To ensure this step runs even when earlier steps fail | |
| shell: bash | |
| run: | | |
| ls -la ./ | |
| rm -rf ./* || true | |
| rm -rf ./.??* || true | |
| ls -la ./ |