CI #64
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - "master" | |
| pull_request: | |
| branches: | |
| - "master" | |
| 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: ${{ matrix.name }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| - name: Linux CPU CUDA 11.0 Python 3.6 | |
| python-version: "3.6" | |
| os: ubuntu-latest | |
| gcc-version: "9" | |
| cuda-version: "11.0" | |
| cdt-name: cos7 # CentOS sysroot: cuda 10.x needs cos6, 11+ needs cos7 | |
| CMAKE_FLAGS: | | |
| -DPLUMED_BUILD_CUDA_LIB=ON \ | |
| -DCUDA_TOOLKIT_ROOT_DIR=/usr/local/cuda \ | |
| -DEXTRA_COMPILE_FLAGS="-L/usr/local/cuda/lib64/stubs -Wl,-rpath,/usr/local/cuda/lib64/stubs -Wl,-rpath-link,/usr/local/cuda/lib64/stubs" | |
| - name: MacOS Intel CPU OpenCL Python 3.9 | |
| python-version: "3.9" | |
| os: macos-latest | |
| cuda-version: "" | |
| CMAKE_FLAGS: "" | |
| steps: | |
| - uses: actions/checkout@v2 | |
| - name: "Patch conda env (if needed)" | |
| if: startsWith(matrix.os, 'ubuntu') | |
| run: | | |
| sed -i -e "s/@CDT_NAME@/${{ matrix.cdt-name }}/g" \ | |
| -e "s/@GCC_VERSION@/${{ matrix.gcc-version }}.*/g" \ | |
| -e "s/@CUDATOOLKIT_VERSION@/${{ matrix.cuda-version }}.*/g" \ | |
| devtools/conda-envs/build-${{ matrix.os }}.yml | |
| - uses: conda-incubator/setup-miniconda@v2 | |
| 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 | |
| channels: conda-forge | |
| - name: "Install CUDA on Ubuntu (if needed)" | |
| if: matrix.cuda-version != '' | |
| env: | |
| CUDA_VERSION: ${{ matrix.cuda-version }} | |
| run: source devtools/scripts/install_cuda.sh | |
| - 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: Patch Plumed's Lepton location | |
| shell: bash -l {0} | |
| run: | | |
| test -d ${CONDA_PREFIX}/include/plumed/lepton && mv ${CONDA_PREFIX}/include/plumed/lepton ${CONDA_PREFIX}/include/plumed/lepton.bak | |
| - name: "Configure build with CMake" | |
| shell: bash -l {0} | |
| run: | | |
| mkdir build | |
| cd build | |
| SHLIB_EXT=".so" | |
| if [[ ${{ matrix.os }} == macos-* ]]; then | |
| SHLIB_EXT=".dylib" | |
| fi | |
| cmake .. \ | |
| -DCMAKE_INSTALL_PREFIX=${CONDA_PREFIX} \ | |
| -DCMAKE_PREFIX_PATH=${CONDA_PREFIX} \ | |
| -DCMAKE_BUILD_TYPE=Release \ | |
| -DOPENMM_DIR=${CONDA_PREFIX} \ | |
| -DPLUMED_INCLUDE_DIR=${CONDA_PREFIX}/include/plumed \ | |
| -DPLUMED_LIBRARY_DIR=${CONDA_PREFIX}/lib \ | |
| -DPLUMED_BUILD_OPENCL_LIB=ON \ | |
| -DOPENCL_INCLUDE_DIR=${CONDA_PREFIX}/include \ | |
| -DOPENCL_LIBRARY=${CONDA_PREFIX}/lib/libOpenCL${SHLIB_EXT} \ | |
| ${{ 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 simtk.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}: " | |
| if [[ $fn == *Cuda* ]]; then | |
| echo "Skipping $fn..." | |
| summary+="Skipped" | |
| echo "::endgroup::" | |
| continue | |
| fi | |
| 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* |