Add API reference for GauXC #77
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| name: Examples | |
| on: | |
| push: | |
| branches: [ main, dev ] | |
| pull_request: | |
| branches: [ main, dev ] | |
| permissions: | |
| contents: read | |
| jobs: | |
| skala-checkpoint: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - name: Setup Python | |
| uses: actions/setup-python@v6 | |
| with: | |
| version: "3.x" | |
| - name: Install huggingface_hub CLI | |
| run: pip install huggingface_hub | |
| - name: Download checkpoint | |
| run: >- | |
| hf download microsoft/skala skala-1.0.fun --local-dir . | |
| - name: Upload checkpoint | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: skala-checkpoint | |
| path: skala-1.0.fun | |
| pt-features: | |
| runs-on: ubuntu-latest | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Setup micromamba | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: environment-cpu.yml | |
| environment-name: skala-dev | |
| cache-environment: true | |
| cache-downloads: true | |
| - name: Install Skala | |
| run: pip install -e . | |
| shell: micromamba-shell {0} | |
| - name: Generate features | |
| run: >- | |
| python examples/cpp/cpp_integration/prepare_inputs.py | |
| --output-dir features | |
| shell: micromamba-shell {0} | |
| - name: Upload features | |
| uses: actions/upload-artifact@v4 | |
| with: | |
| name: pt-features | |
| path: features | |
| gauxc: | |
| needs: | |
| - skala-checkpoint | |
| runs-on: ubuntu-latest | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| toolchain: ["openmp", "mpi"] | |
| gauxc: ["release", "main"] | |
| example: ["cpp", "c", "fortran"] | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| path: skala | |
| - name: Setup micromamba | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: skala/examples/${{ matrix.example }}/gauxc_integration/environment-${{ matrix.toolchain }}.yml | |
| environment-name: gauxc-dev | |
| cache-environment: true | |
| cache-downloads: true | |
| - uses: actions/checkout@v4 | |
| with: | |
| repository: wavefunction91/gauxc | |
| ref: skala | |
| path: gauxc | |
| - name: Configure GauXC | |
| if: ${{ matrix.gauxc == 'release' }} | |
| run: >- | |
| cmake | |
| -B build_gauxc | |
| -S gauxc | |
| -G Ninja | |
| -DGAUXC_ENABLE_OPENMP=${{ matrix.toolchain == 'openmp' }} | |
| -DGAUXC_ENABLE_MPI=${{ matrix.toolchain == 'mpi' }} | |
| -DGAUXC_ENABLE_CUDA=${{ matrix.toolchain == 'cuda' }} | |
| -DGAUXC_ENABLE_ONEDFT=ON | |
| -DGAUXC_ENABLE_C=${{ matrix.example == 'c' || matrix.example == 'fortran' }} | |
| -DGAUXC_ENABLE_FORTRAN=${{ matrix.example == 'fortran' }} | |
| -DBUILD_SHARED_LIBS=ON | |
| -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX | |
| shell: micromamba-shell {0} | |
| - name: Build GauXC | |
| if: ${{ matrix.gauxc == 'release' }} | |
| run: cmake --build build_gauxc | |
| shell: micromamba-shell {0} | |
| - name: Install GauXC | |
| if: ${{ matrix.gauxc == 'release' }} | |
| run: cmake --install build_gauxc | |
| shell: micromamba-shell {0} | |
| - name: Configure project | |
| run: >- | |
| cmake | |
| -B build_example | |
| -S skala/examples/${{ matrix.example }}/gauxc_integration | |
| -G Ninja | |
| -DSkala_GauXC_ENABLE_OPENMP=${{ matrix.toolchain == 'openmp' }} | |
| -DSkala_GauXC_ENABLE_MPI=${{ matrix.toolchain == 'mpi' }} | |
| -DSkala_GauXC_ENABLE_CUDA=${{ matrix.toolchain == 'cuda' }} | |
| -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX | |
| shell: micromamba-shell {0} | |
| - name: Build project | |
| run: cmake --build build_example | |
| shell: micromamba-shell {0} | |
| - name: Install project | |
| run: cmake --install build_example | |
| shell: micromamba-shell {0} | |
| - name: Run example | |
| run: >- | |
| Skala | |
| ./gauxc/tests/ref_data/onedft_he_def2qzvp_tpss_uks.hdf5 | |
| --model TPSS | |
| shell: micromamba-shell {0} | |
| - name: Download checkpoint | |
| uses: actions/download-artifact@v5 | |
| with: | |
| name: skala-checkpoint | |
| - name: Run example | |
| run: >- | |
| Skala | |
| ./gauxc/tests/ref_data/onedft_he_def2qzvp_tpss_uks.hdf5 | |
| --model ./skala-1.0.fun | |
| shell: micromamba-shell {0} | |
| ftorch: | |
| runs-on: ubuntu-latest | |
| needs: | |
| - pt-features | |
| - skala-checkpoint | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Setup micromamba | |
| uses: mamba-org/setup-micromamba@v1 | |
| with: | |
| environment-file: examples/fortran/ftorch_integration/environment.yml | |
| environment-name: ftorch-dev | |
| cache-environment: true | |
| cache-downloads: true | |
| - name: Configure project | |
| run: >- | |
| cmake | |
| -B build_example | |
| -S examples/fortran/ftorch_integration | |
| -G Ninja | |
| -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX | |
| shell: micromamba-shell {0} | |
| - name: Build project | |
| run: cmake --build build_example | |
| shell: micromamba-shell {0} | |
| - name: Install project | |
| run: cmake --install build_example | |
| shell: micromamba-shell {0} | |
| - name: Download features | |
| uses: actions/download-artifact@v5 | |
| with: | |
| name: pt-features | |
| path: features | |
| - name: Download checkpoint | |
| uses: actions/download-artifact@v5 | |
| with: | |
| name: skala-checkpoint | |
| path: . | |
| - name: Run example | |
| run: >- | |
| Skala | |
| ./skala-1.0.fun | |
| ./features | |
| shell: micromamba-shell {0} |