new version for pdb2pdbqt #107
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| name: Uni-Dock CI/CD | |
| on: | |
| push: | |
| branches: | |
| - '**ci**' | |
| pull_request: | |
| branches: | |
| - main | |
| jobs: | |
| unidock_test: | |
| runs-on: nvidia | |
| container: | |
| image: nvidia/cuda:12.2.0-devel-ubuntu22.04 | |
| options: --gpus all | |
| steps: | |
| - name: checkout repo | |
| uses: actions/checkout@v4 | |
| - name: install basic packages | |
| run: | | |
| apt-get update | |
| apt-get install -y build-essential cmake libboost-all-dev ninja-build git | |
| - name: build | |
| run: | | |
| cd unidock | |
| mkdir build | |
| cd build | |
| cmake .. -G Ninja -DCMAKE_BUILD_TYPE=Release | |
| cmake --build . | |
| cmake --install . | |
| cd ../.. | |
| - name: validation | |
| run: | | |
| nvidia-smi | |
| unidock --version | |
| - name: Set up Python | |
| uses: actions/setup-python@v5 | |
| with: | |
| python-version: '3.11' | |
| - name: perform unit-test | |
| run: | | |
| python -m pip install --upgrade pip | |
| pip install pytest>=8.0.0 pytest-cov | |
| pytest unidock/test/ut -vv --doctest-modules --junitxml=junit/test-results.xml --cov --cov-report term |