nightly build #261
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| # This workflow will install Python dependencies, run tests and lint with a single version of Python | |
| # For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python | |
| name: nightly build | |
| on: | |
| schedule: | |
| - cron: "0 3 * * *" | |
| workflow_dispatch: | |
| permissions: | |
| contents: read | |
| jobs: | |
| build: | |
| runs-on: [self-hosted, Linux, X64, v100] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Install dependencies | |
| run: | | |
| pip3 config set global.index-url https://pypi.tuna.tsinghua.edu.cn/simple | |
| python3 -m pip install --upgrade pip | |
| pip3 install flake8 pytest coverage pytest-cov pyscf-dispersion | |
| pip3 install pytest-benchmark | |
| pip3 install pyscf --upgrade | |
| pip3 install numpy --upgrade | |
| pip3 install scipy --upgrade | |
| pip3 install cupy-cuda12x --upgrade | |
| pip3 install gpu4pyscf-libxc-cuda12x --upgrade | |
| git config --global core.compression 9 | |
| - name: Build GPU4PySCF | |
| run: | | |
| export CUDA_HOME=/usr/local/cuda | |
| export PATH=${CUDA_HOME}/bin:${PATH} | |
| export LD_LIBRARY_PATH=${CUDA_HOME}/lib64:$LD_LIBRARY_PATH | |
| sh build.sh | |
| - name: Test RKS | |
| run: | | |
| echo $GITHUB_WORKSPACE | |
| export PYTHONPATH="${PYTHONPATH}:$(pwd)" | |
| pytest gpu4pyscf/tests/test_benchmark_rks.py -s -v -m "not slow and not high_memory" --benchmark-compare-fail=min:10% --benchmark-compare=v1.3.0_rks_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ | |
| - name: Test UKS | |
| run: | | |
| echo $GITHUB_WORKSPACE | |
| export PYTHONPATH="${PYTHONPATH}:$(pwd)" | |
| pytest gpu4pyscf/tests/test_benchmark_uks.py -s -v -m "not slow and not high_memory" --benchmark-compare-fail=min:10% --benchmark-compare=v1.3.0_uks_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ |