New setup #1390
Workflow file for this run
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| name: CI | |
| on: | |
| push: | |
| branches: | |
| - "main" | |
| pull_request: | |
| branches: | |
| - "main" | |
| schedule: | |
| - cron: "0 0 * * 0" # Run every Sunday at 0:00 | |
| jobs: | |
| test: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ | |
| "ubuntu-latest", | |
| "ubuntu-22.04-arm", | |
| "macos-latest", | |
| # "macos-13", | |
| "windows-2022", | |
| ] | |
| python-version: ["3.10"] | |
| defaults: # Needed for conda | |
| run: | |
| shell: bash -l {0} | |
| steps: | |
| - name: Check out | |
| uses: actions/checkout@v4 | |
| - uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| channels: conda-forge | |
| conda-remove-defaults: "true" | |
| if: matrix.os != 'macos-13' | |
| - uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| channels: conda-forge | |
| mamba-version: "*" | |
| conda-remove-defaults: "true" | |
| if: matrix.os == 'macos-13' | |
| - name: Install OS-specific compilers | |
| run: | | |
| if [[ "${{ matrix.os }}" == "ubuntu-22.04-arm" ]]; then | |
| conda install gxx --channel conda-forge --override-channels | |
| elif [[ "${{ runner.os }}" == "Linux" ]]; then | |
| conda install gxx --channel conda-forge --override-channels | |
| elif [[ "${{ runner.os }}" == "macOS" ]]; then | |
| conda install clangxx llvm-openmp pybind11 --channel conda-forge --override-channels | |
| elif [[ "${{ runner.os }}" == "Windows" ]]; then | |
| conda install vc vc14_runtime vs2015_runtime --channel conda-forge --override-channels | |
| fi | |
| - name: List the conda environment | |
| run: conda list | |
| - name: Install testing packages | |
| run: conda install -y -c conda-forge flake8 pytest psutil python-build | |
| - name: Lint with flake8 | |
| run: | | |
| # stop the build if there are Python syntax errors or undefined names | |
| flake8 . --count --select=E9,F63,F7,F82 --show-source --statistics | |
| # exit-zero treats all errors as warnings. The GitHub editor is 127 chars wide | |
| flake8 . --count --exit-zero --max-complexity=10 --max-line-length=127 --statistics | |
| - name: Build and install the package | |
| run: | | |
| if [[ "${{ runner.os }}" == "Windows" ]]; then | |
| export LIB="C:/Miniconda/envs/test/Library/lib" | |
| fi | |
| python -m build | |
| pip install dist/*.whl | |
| env: | |
| WITH_CUDA: "0" | |
| # - name: Install nnpops | |
| # if: matrix.os == 'ubuntu-latest' || matrix.os == 'macos-latest' | |
| # run: conda install nnpops --channel conda-forge --override-channels | |
| - name: List the conda environment | |
| run: conda list | |
| - name: Run tests | |
| run: pytest -v -s --durations=10 | |
| env: | |
| WITH_CUDA: "0" | |
| SKIP_TORCH_COMPILE: ${{ runner.os == 'Windows' && 'true' || 'false' }} | |
| OMP_PREFIX: ${{ runner.os == 'macOS' && '/Users/runner/miniconda3/envs/test' || '' }} | |
| CPU_TRAIN: ${{ runner.os == 'macOS' && 'true' || 'false' }} | |
| LONG_TRAIN: "true" | |
| - name: Test torchmd-train utility | |
| run: torchmd-train --help |