restructured repository #444
Workflow file for this run
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: GauXC examples | |
| on: | |
| push: | |
| branches: [main] | |
| paths: &gauxc-paths | |
| - '.github/workflows/examples.yml' | |
| - 'gauxc/**' | |
| - 'pixi.lock' | |
| - 'pixi.toml' | |
| pull_request: | |
| branches: [main] | |
| paths: *gauxc-paths | |
| permissions: | |
| contents: read | |
| jobs: | |
| skala-checkpoint: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@de0fac2e4500dabe0009e67214ff5f5447ce83dd # v6.0.2 | |
| with: | |
| persist-credentials: false | |
| - name: Print CPU diagnostics | |
| uses: ./.github/actions/cpu-diagnostics | |
| - name: Setup Pixi | |
| uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1 | |
| with: | |
| pixi-version: v0.75.0 | |
| environments: assets | |
| activate-environment: true | |
| locked: true | |
| cache: false | |
| - name: Download checkpoint | |
| run: >- | |
| hf download microsoft/skala-1.1 skala-1.1-rev1.fun --local-dir . | |
| - name: Upload checkpoint | |
| uses: actions/upload-artifact@ea165f8d65b6e75b540449e92b4886f43607fa02 # v4 | |
| with: | |
| name: skala-checkpoint | |
| path: skala-1.1-rev1.fun | |
| gauxc: | |
| needs: | |
| - skala-checkpoint | |
| runs-on: ubuntu-latest | |
| env: | |
| GAUXC_REFERENCE_DATA: ${{ matrix.source == 'development' && '../gauxc/tests/ref_data/onedft_he_def2qzvp_tpss_uks.hdf5' || '../build_example/_deps/gauxc-src/tests/ref_data/onedft_he_def2qzvp_tpss_uks.hdf5' }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| toolchain: ["openmp", "mpi"] | |
| source: ["pinned-release", "development"] | |
| example: ["cpp", "c", "fortran"] | |
| include: | |
| - toolchain: openmp | |
| example: cpp | |
| environment: gauxc-openmp | |
| - toolchain: openmp | |
| example: c | |
| environment: gauxc-openmp | |
| - toolchain: openmp | |
| example: fortran | |
| environment: gauxc-openmp-fortran | |
| - toolchain: mpi | |
| example: cpp | |
| environment: gauxc-mpi | |
| - toolchain: mpi | |
| example: c | |
| environment: gauxc-mpi | |
| - toolchain: mpi | |
| example: fortran | |
| environment: gauxc-mpi-fortran | |
| steps: | |
| - uses: actions/checkout@34e114876b0b11c390a56381ad16ebd13914f8d5 # v4 | |
| with: | |
| path: skala | |
| - name: Print CPU diagnostics | |
| uses: ./skala/.github/actions/cpu-diagnostics | |
| - name: Setup Pixi | |
| uses: prefix-dev/setup-pixi@f00437f565399d418b0acc85936d12c1fb668347 # v0.10.1 | |
| with: | |
| pixi-version: v0.75.0 | |
| working-directory: skala | |
| environments: ${{ matrix.environment }} | |
| activate-environment: true | |
| locked: true | |
| cache: false | |
| - name: Checkout development GauXC | |
| if: ${{ matrix.source == 'development' }} | |
| uses: actions/checkout@34e114876b0b11c390a56381ad16ebd13914f8d5 # v4 | |
| with: | |
| repository: wavefunction91/gauxc | |
| ref: skala | |
| path: gauxc | |
| - name: Configure GauXC | |
| if: ${{ matrix.source == 'development' }} | |
| working-directory: skala | |
| env: | |
| GAUXC_ENABLE_C: ${{ matrix.example != 'cpp' && 'ON' || 'OFF' }} | |
| GAUXC_ENABLE_FORTRAN: ${{ matrix.example == 'fortran' && 'ON' || 'OFF' }} | |
| GAUXC_ENABLE_MPI: ${{ matrix.toolchain == 'mpi' && 'ON' || 'OFF' }} | |
| GAUXC_ENABLE_OPENMP: ${{ matrix.toolchain == 'openmp' && 'ON' || 'OFF' }} | |
| run: | | |
| cmake -B ../build_gauxc -S ../gauxc -G Ninja \ | |
| -DGAUXC_ENABLE_OPENMP="$GAUXC_ENABLE_OPENMP" \ | |
| -DGAUXC_ENABLE_MPI="$GAUXC_ENABLE_MPI" \ | |
| -DGAUXC_ENABLE_CUDA=OFF \ | |
| -DGAUXC_ENABLE_ONEDFT=ON \ | |
| -DGAUXC_ENABLE_C="$GAUXC_ENABLE_C" \ | |
| -DGAUXC_ENABLE_FORTRAN="$GAUXC_ENABLE_FORTRAN" \ | |
| -DGAUXC_ENABLE_TESTS=OFF \ | |
| -DBUILD_SHARED_LIBS=ON \ | |
| -DCMAKE_INSTALL_PREFIX="$CONDA_PREFIX" | |
| - name: Build GauXC | |
| if: ${{ matrix.source == 'development' }} | |
| working-directory: skala | |
| run: cmake --build ../build_gauxc | |
| - name: Install GauXC | |
| if: ${{ matrix.source == 'development' }} | |
| working-directory: skala | |
| run: cmake --install ../build_gauxc | |
| - name: Configure project | |
| working-directory: skala | |
| env: | |
| GAUXC_ENABLE_MPI: ${{ matrix.toolchain == 'mpi' && 'ON' || 'OFF' }} | |
| GAUXC_ENABLE_OPENMP: ${{ matrix.toolchain == 'openmp' && 'ON' || 'OFF' }} | |
| run: | | |
| cmake -B ../build_example -S gauxc/examples/${{ matrix.example }}/gauxc_integration -G Ninja \ | |
| -DSkala_GauXC_ENABLE_OPENMP="$GAUXC_ENABLE_OPENMP" \ | |
| -DSkala_GauXC_ENABLE_MPI="$GAUXC_ENABLE_MPI" \ | |
| -DSkala_GauXC_ENABLE_CUDA=OFF \ | |
| -DCMAKE_INSTALL_PREFIX="$CONDA_PREFIX" | |
| - name: Build project | |
| working-directory: skala | |
| run: cmake --build ../build_example | |
| - name: Install project | |
| working-directory: skala | |
| run: cmake --install ../build_example | |
| - name: Run example | |
| working-directory: skala | |
| run: Skala "$GAUXC_REFERENCE_DATA" --model TPSS | |
| - name: Download checkpoint | |
| uses: actions/download-artifact@634f93cb2916e3fdff6788551b99b062d0335ce0 # v5 | |
| with: | |
| name: skala-checkpoint | |
| path: skala | |
| - name: Run example | |
| working-directory: skala | |
| run: Skala "$GAUXC_REFERENCE_DATA" --model ./skala-1.1-rev1.fun |