CI #106
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: CI | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| # Nightly tests run on master 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: | |
| unix: | |
| runs-on: ${{ matrix.os }} | |
| name: ${{ matrix.name }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| - name: Linux CPU Python 3.13 | |
| python-version: "3.13" | |
| os: ubuntu-latest | |
| gcc-version: "9" | |
| cdt-name: cos7 | |
| - name: MacOS ARM Python 3.11 | |
| python-version: "3.11" | |
| os: macos-latest | |
| CMAKE_FLAGS: "" | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: "Patch conda env (if needed)" | |
| if: startsWith(matrix.os, 'ubuntu') | |
| run: | | |
| sed -i -e "s/@CDT_NAME@/${{ matrix.cdt-name }}/g" \ | |
| -e "s/@GCC_VERSION@/${{ matrix.gcc-version }}.*/g" \ | |
| devtools/conda-envs/build-${{ matrix.os }}.yml | |
| - uses: conda-incubator/setup-miniconda@v3 | |
| name: "Prepare base dependencies" | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: build | |
| environment-file: devtools/conda-envs/build-${{ matrix.os }}.yml | |
| auto-activate-base: false | |
| miniforge-variant: Miniforge3 | |
| use-mamba: true | |
| - name: "Set SDK on MacOS (if needed)" | |
| if: startsWith(matrix.os, 'macos') | |
| run: source devtools/scripts/install_macos_sdk.sh | |
| - name: "Conda info" | |
| shell: bash -l {0} | |
| run: | | |
| conda info -a | |
| conda list | |
| - name: "Configure build with CMake" | |
| shell: bash -l {0} | |
| run: | | |
| mkdir build | |
| cd build | |
| cmake .. \ | |
| -DCMAKE_INSTALL_PREFIX=${CONDA_PREFIX} \ | |
| -DCMAKE_PREFIX_PATH=${CONDA_PREFIX} \ | |
| -DCMAKE_BUILD_TYPE=Release \ | |
| -DOPENMM_DIR=${CONDA_PREFIX} \ | |
| ${{ matrix.CMAKE_FLAGS }} | |
| - name: "Build" | |
| shell: bash -l {0} | |
| run: | | |
| cd build | |
| make -j2 install | |
| make -j2 PythonInstall | |
| - name: "Plugin information" | |
| shell: bash -l {0} | |
| run: | | |
| python -c "import openmm as mm; print('---Loaded---', *mm.pluginLoadedLibNames, '---Failed---', *mm.Platform.getPluginLoadFailures(), sep='\n')" | |
| - name: "Test C++" | |
| shell: bash -l {0} | |
| run: | | |
| set +e | |
| cd build | |
| if [[ ${{ matrix.os }} == ubuntu-* ]]; then | |
| test_files=$(find . -name "Test*" -executable -type f) | |
| else | |
| test_files=$(find . -name "Test*" -perm +0111 -type f) | |
| fi | |
| summary="" | |
| exitcode=0 | |
| for f in $test_files; do | |
| fn=$(basename $f) | |
| echo "::group::$fn" | |
| summary+="\n${fn}: " | |
| echo "Running $fn..." | |
| ./${f} | |
| thisexitcode=$? | |
| if [[ $thisexitcode == 0 ]]; then summary+="OK"; else summary+="FAILED"; fi | |
| ((exitcode+=$thisexitcode)) | |
| echo "::endgroup::" | |
| done | |
| echo "-------" | |
| echo "Summary" | |
| echo "-------" | |
| echo -e "${summary}" | |
| exit $exitcode | |
| - name: "Test Python" | |
| shell: bash -l {0} | |
| run: | | |
| cd python/tests | |
| pytest -v Test* | |
| windows: | |
| runs-on: ${{ matrix.os }} | |
| name: ${{ matrix.name }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| - name: Windows Python 3.12 | |
| python-version: "3.12" | |
| os: windows-latest | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - uses: conda-incubator/setup-miniconda@v3 | |
| name: "Prepare base dependencies" | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| activate-environment: build | |
| environment-file: devtools/conda-envs/build-${{ matrix.os }}.yml | |
| auto-activate-base: false | |
| miniforge-variant: Miniforge3 | |
| use-mamba: true | |
| - name: "Conda info" | |
| shell: cmd /C call {0} | |
| run: | | |
| conda info -a | |
| conda list | |
| - name: "Configure build with CMake" | |
| shell: cmd /C call {0} | |
| run: | | |
| call "C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Auxiliary\Build\vcvarsall.bat" x64 | |
| mkdir build | |
| cd build | |
| cmake .. -G "NMake Makefiles JOM" ^ | |
| -DCMAKE_INSTALL_PREFIX=%CONDA_PREFIX%/Library ^ | |
| -DCMAKE_BUILD_TYPE=Release ^ | |
| -DOPENMM_DIR=%CONDA_PREFIX%/Library ^ | |
| -DONNX_LIBRARY_PATH="C:\Users\runneradmin\miniconda3\envs\build\Library\lib\onnxruntime_conda.lib" | |
| - name: "Build" | |
| shell: cmd /C call {0} | |
| run: | | |
| call "C:\Program Files\Microsoft Visual Studio\2022\Enterprise\VC\Auxiliary\Build\vcvarsall.bat" x64 | |
| cd build | |
| jom -j 4 install | |
| jom -j 4 PythonInstall | |
| - name: "Plugin information" | |
| shell: cmd /C call {0} | |
| run: | | |
| python -c "import openmm as mm; print('---Loaded---', *mm.pluginLoadedLibNames, '---Failed---', *mm.Platform.getPluginLoadFailures(), sep='\n')" | |
| # - name: "Test C++" | |
| # shell: cmd /C call {0} | |
| # run: | | |
| # cd build | |
| # ctest --output-on-failure | |
| # | |
| # - name: "Test Python" | |
| # shell: cmd /C call {0} | |
| # run: | | |
| # cd python/tests | |
| # pytest -v TestOnnxForce.py |