Refactor ShellBatched Integrators #176
Workflow file for this run
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| name: Build and Test - Compiler Zoo | |
| on: [pull_request, workflow_dispatch] | |
| env: | |
| GH_ACTIONS_TOOLCHAIN: .github/workflows/toolchains/gh-actions.cmake | |
| ENV_PREFIX_PATH: "/home/software/install/blis-lp64-sequential;/usr/local/libxc/exchcxx-patch" | |
| jobs: | |
| release_build: | |
| name: Release Build and Test | |
| runs-on: ubuntu-latest | |
| container: | |
| image: dbwy/chemistry | |
| strategy: | |
| matrix: | |
| compiler: [ {suite: gnu, version: 12}, {suite: llvm, version: 14} ] | |
| mpi_flag: [ON, OFF] | |
| openmp_flag: [ON, OFF] | |
| exclude: | |
| - compiler: {suite: llvm, version: 14} | |
| openmp_flag: ON | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Setup Compiler | |
| shell: bash | |
| run: $GITHUB_WORKSPACE/.github/workflows/scripts/compiler_setup.sh | |
| ${{matrix.compiler.suite}} ${{matrix.compiler.version}} | |
| - name: Enable or Disable MPI | |
| shell: bash | |
| run: echo "set(GAUXC_ENABLE_MPI ${{matrix.mpi_flag}} CACHE BOOL \"\" FORCE)" >> | |
| ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| - name: Enable or Disable OpenMP | |
| shell: bash | |
| run: echo "set(GAUXC_ENABLE_OPENMP ${{matrix.openmp_flag}} CACHE BOOL \"\" FORCE)" >> | |
| ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| - name: Setup Build Type | |
| shell: bash | |
| run: echo "set(CMAKE_BUILD_TYPE Release CACHE BOOL \"\" FORCE)" >> | |
| ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| - name: Configure CMake | |
| shell: bash | |
| run: cmake -S $GITHUB_WORKSPACE -B ${{runner.workspace}}/build | |
| -DCMAKE_INSTALL_PREFIX=${{runner.workspace}}/install | |
| -DCMAKE_PREFIX_PATH=${ENV_PREFIX_PATH} | |
| -DCMAKE_TOOLCHAIN_FILE=${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| - name: Build | |
| shell: bash | |
| run: cmake --build ${{runner.workspace}}/build -j2 | |
| - name: Test | |
| shell: bash | |
| run: cmake --build ${{runner.workspace}}/build --target test | |
| nvidia_build: | |
| name: NVIDIA Build (No Test) | |
| runs-on: ubuntu-latest | |
| #needs: release_build | |
| container: | |
| image: dbwy/chemistry-gpu | |
| #options: --gpus all | |
| strategy: | |
| matrix: | |
| flags: [ {magma: OFF, cutlass: OFF}, {magma: ON, cutlass: OFF}, {magma: OFF, cutlass: ON} ] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Setup Build Type | |
| shell: bash | |
| run: echo "set(CMAKE_BUILD_TYPE Release CACHE BOOL \"\" FORCE)" >> ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| - name: Setup Enable CUDA | |
| shell: bash | |
| run: | | |
| echo "set(GAUXC_ENABLE_CUDA ON CACHE BOOL \"\" FORCE)" >> ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| echo "set(CMAKE_CUDA_ARCHITECTURES 80 CACHE STRING \"\" FORCE)" >> ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| echo "set(GAUXC_ENABLE_MAGMA ${{matrix.flags.magma}} CACHE BOOL \"\" FORCE)" >> ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| echo "set(GAUXC_ENABLE_CUTLASS ${{matrix.flags.cutlass}} CACHE BOOL \"\" FORCE)" >> ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| echo "set(GAUXC_ENABLE_MPI OFF CACHE BOOL \"\" FORCE)" >> ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| echo "set(MAGMA_ROOT_DIR \"/usr/local/magma/2.6.2/install\" CACHE PATH \"\" FORCE)" >> ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| - name: Configure CMake | |
| shell: bash | |
| run: cmake -S $GITHUB_WORKSPACE -B ${{runner.workspace}}/build | |
| -DCMAKE_INSTALL_PREFIX=${{runner.workspace}}/install | |
| -DCMAKE_PREFIX_PATH=${ENV_PREFIX_PATH} | |
| -DCMAKE_TOOLCHAIN_FILE=${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| - name: Build | |
| shell: bash | |
| run: cmake --build ${{runner.workspace}}/build -j2 | |
| #- name: Test | |
| # shell: bash | |
| # run: cmake --build ${{runner.workspace}}/build --target test | |
| debug_build: | |
| name: Debug Build and Test | |
| runs-on: ubuntu-latest | |
| container: | |
| image: dbwy/chemistry | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Setup Compiler | |
| shell: bash | |
| run: $GITHUB_WORKSPACE/.github/workflows/scripts/compiler_setup.sh gnu 12 | |
| - name: Setup Build Type | |
| shell: bash | |
| run: echo "set(CMAKE_BUILD_TYPE Debug CACHE BOOL \"\" FORCE)" >> ${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| - name: Configure CMake | |
| shell: bash | |
| run: cmake -S $GITHUB_WORKSPACE -B ${{runner.workspace}}/build | |
| -DCMAKE_INSTALL_PREFIX=${{runner.workspace}}/install | |
| -DCMAKE_PREFIX_PATH=${ENV_PREFIX_PATH} | |
| -DCMAKE_TOOLCHAIN_FILE=${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| - name: Build | |
| shell: bash | |
| run: cmake --build ${{runner.workspace}}/build -j2 | |
| - name: Test | |
| shell: bash | |
| run: cmake --build ${{runner.workspace}}/build --target test | |
| subproject_build: | |
| name: Build as Subproject | |
| needs: release_build | |
| runs-on: ubuntu-latest | |
| container: | |
| image: dbwy/chemistry | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Setup Compiler | |
| shell: bash | |
| run: $GITHUB_WORKSPACE/.github/workflows/scripts/compiler_setup.sh gnu 12 | |
| - name: CMake Subproject Configure | |
| shell: bash | |
| run: cmake -S $GITHUB_WORKSPACE/tests/cmake/subproject | |
| -B ${{runner.workspace}}/cmake_subproject_build | |
| -DGITHUB_REPOSITORY=$GITHUB_ACTOR/GauXC | |
| -DGIT_REVISION=$GITHUB_HEAD_REF | |
| -DFETCHCONTENT_SOURCE_DIR_GAUXC=$GITHUB_WORKSPACE | |
| -DCMAKE_PREFIX_PATH=${ENV_PREFIX_PATH} | |
| -DCMAKE_TOOLCHAIN_FILE=${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| - name: CMake Subproject Build | |
| shell: bash | |
| run: cmake --build ${{runner.workspace}}/cmake_subproject_build -j2 | |
| cmake_discovery: | |
| name: CMake Discovery | |
| needs: release_build | |
| runs-on: ubuntu-latest | |
| container: | |
| image: dbwy/chemistry | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Setup Compiler | |
| shell: bash | |
| run: $GITHUB_WORKSPACE/.github/workflows/scripts/compiler_setup.sh gnu 12 | |
| - name: Configure CMake | |
| shell: bash | |
| run: cmake -S $GITHUB_WORKSPACE -B ${{runner.workspace}}/build | |
| -DCMAKE_INSTALL_PREFIX=${{runner.workspace}}/install | |
| -DCMAKE_PREFIX_PATH=${ENV_PREFIX_PATH} | |
| -DCMAKE_TOOLCHAIN_FILE=${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| - name: Build | |
| shell: bash | |
| run: cmake --build ${{runner.workspace}}/build -j2 | |
| - name: Install | |
| shell: bash | |
| run: cmake --build ${{runner.workspace}}/build --target install | |
| - name: CMake Discovery Configure | |
| shell: bash | |
| run: cmake -S $GITHUB_WORKSPACE/tests/cmake/discovery -B ${{runner.workspace}}/cmake_discovery_build | |
| -DCMAKE_PREFIX_PATH="${{runner.workspace}}/install;${ENV_PREFIX_PATH}" | |
| -DCMAKE_TOOLCHAIN_FILE=${GITHUB_WORKSPACE}/${GH_ACTIONS_TOOLCHAIN} | |
| - name: CMake Discovery Build | |
| shell: bash | |
| run: cmake --build ${{runner.workspace}}/cmake_discovery_build -j2 |