Fix test errors compiling TorchANI #612
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| name: CI | |
| on: | |
| push: | |
| branches: [ master ] | |
| pull_request: | |
| branches: [ master ] | |
| schedule: | |
| # Run every Sunday at midnight | |
| - cron: '0 0 * * 0' | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| jobs: | |
| build: | |
| name: ${{ matrix.name }} | |
| runs-on: ubuntu-22.04 | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| include: | |
| # Oldest supported versions | |
| - name: Linux (CUDA 11.8, Python 3.10, PyTorch 2.0) | |
| enable_cuda: true | |
| cuda: "11.8.0" | |
| gcc: "10.3.*" | |
| nvcc: "11.8" | |
| python: "3.10.*" | |
| torchani: "2.2.4" | |
| pytorch: "2.0.*" | |
| # Latest supported versions (with CUDA) | |
| - name: Linux (CUDA 12, Python 3.13, PyTorch 2.5) | |
| enable_cuda: true | |
| cuda: "12.6.0" | |
| gcc: "10.3.*" | |
| nvcc: "12.*" | |
| python: "3.13.*" | |
| torchani: "2.2.4" | |
| pytorch: "2.5.*" | |
| steps: | |
| - name: Check out | |
| uses: actions/checkout@v2 | |
| - name: Free Disk Space (Ubuntu) | |
| uses: jlumbroso/free-disk-space@main | |
| - name: Install CUDA Toolkit | |
| uses: Jimver/[email protected] | |
| with: | |
| cuda: ${{ matrix.cuda }} | |
| linux-local-args: '["--toolkit", "--override"]' | |
| log-file-suffix: "${{ matrix.cuda }}.txt" | |
| if: ${{ matrix.enable_cuda }} | |
| - name: Install Miniconda | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| activate-environment: "" | |
| auto-activate-base: true | |
| miniforge-variant: Miniforge3 | |
| use-mamba: true | |
| - name: Prepare dependencies | |
| run: | | |
| sed -i -e "/gxx_linux-64/c\ - gxx_linux-64 ${{ matrix.gcc }}" \ | |
| -e "/torchani/c\ - torchani ${{ matrix.torchani }}" \ | |
| -e "/python/c\ - python ${{ matrix.python }}" \ | |
| -e "/pytorch-gpu/c\ - pytorch-gpu ${{ matrix.pytorch }}" \ | |
| -e "/cuda-version/c\ - cuda-version ${{ matrix.cuda }}" \ | |
| environment.yml | |
| - name: Show dependency file | |
| run: cat environment.yml | |
| - name: Install dependencies | |
| run: mamba env create -n nnpops -f environment.yml | |
| env: | |
| # Needed to install pytorch-gpu on a machine without a GPU | |
| CONDA_OVERRIDE_CUDA: ${{ matrix.nvcc }} | |
| - name: List conda environment | |
| run: | | |
| conda activate nnpops | |
| conda list | |
| - name: Configure, compile, and install | |
| run: | | |
| conda activate nnpops | |
| mkdir build && cd build | |
| cmake .. \ | |
| -DENABLE_CUDA=${{ matrix.enable_cuda }} \ | |
| -DTorch_DIR=$(python -c 'import torch.utils; print(torch.utils.cmake_prefix_path)')/Torch \ | |
| -DCMAKE_INSTALL_PREFIX=$CONDA_PREFIX | |
| make install | |
| - name: Test | |
| run: | | |
| conda activate nnpops | |
| cd build | |
| ctest --verbose --exclude-regex TestCuda |