examples.yml

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}