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: | |
| unit_tests: | |
| runs-on: [self-hosted, Linux, X64, v100] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Pull CUDA Devel Image | |
| run: | | |
| docker pull pyscf/gpu4pyscf-devel:pyscf-2.8 | |
| - name: Test with pytest | |
| run: | | |
| docker run --gpus all \ | |
| --rm \ | |
| -e CUPY_CACHE_DIR=/workspace/.cupy_cache \ | |
| -e HTTP_PROXY=$HTTP_PROXY \ | |
| -e HTTPS_PROXY=$HTTPS_PROXY \ | |
| -v $GITHUB_WORKSPACE:/workspace \ | |
| -v ~/.cache/pip:/root/.cache/pip \ | |
| pyscf/gpu4pyscf-devel:pyscf-2.8 \ | |
| /bin/bash -c "cd /workspace && pip3 install --no-cache-dir -r requirements.txt && source build.sh && pytest -m 'not benchmark' --cov=/workspace --durations=20 && rm -rf .pytest_cache" | |
| test_rks: | |
| runs-on: [self-hosted, Linux, X64, v100] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Pull CUDA Devel Image | |
| run: | | |
| docker pull pyscf/gpu4pyscf-devel:pyscf-2.8 | |
| - name: Run RKS tests | |
| run: | | |
| docker run --gpus all \ | |
| -e CUPY_CACHE_DIR=/workspace/.cupy_cache \ | |
| -e HTTP_PROXY=$HTTP_PROXY \ | |
| -e HTTPS_PROXY=$HTTPS_PROXY \ | |
| -v $GITHUB_WORKSPACE:/workspace \ | |
| -v ~/.cache/pip:/root/.cache/pip \ | |
| pyscf/gpu4pyscf-devel:pyscf-2.8 \ | |
| /bin/bash -c "cd /workspace && pip3 install -r requirements.txt && source build.sh && pytest gpu4pyscf/tests/test_benchmark_rks.py -s -v -m 'not slow and not high_memory' --benchmark-compare-fail=min:10% --benchmark-compare=v1.4.0_rks_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ && rm -rf .pytest_cache" | |
| test_uks: | |
| runs-on: [self-hosted, Linux, X64, v100] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Pull CUDA Devel Image | |
| run: | | |
| docker pull pyscf/gpu4pyscf-devel:pyscf-2.8 | |
| - name: Run UKS tests | |
| run: | | |
| docker run --gpus all \ | |
| -e CUPY_CACHE_DIR=/workspace/.cupy_cache \ | |
| -e HTTP_PROXY=$HTTP_PROXY \ | |
| -e HTTPS_PROXY=$HTTPS_PROXY \ | |
| -v $GITHUB_WORKSPACE:/workspace \ | |
| -v ~/.cache/pip:/root/.cache/pip \ | |
| pyscf/gpu4pyscf-devel:pyscf-2.8 \ | |
| /bin/bash -c "cd /workspace && pip3 install -r requirements.txt && source build.sh && pytest gpu4pyscf/tests/test_benchmark_uks.py -s -v -m 'not slow and not high_memory' --benchmark-compare-fail=min:10% --benchmark-compare=v1.3.0_uks_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ && rm -rf .pytest_cache" | |
| test_tddft: | |
| runs-on: [self-hosted, Linux, X64, v100] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Pull CUDA Devel Image | |
| run: | | |
| docker pull pyscf/gpu4pyscf-devel:pyscf-2.8 | |
| - name: Run TDDFT tests | |
| run: | | |
| docker run --gpus all \ | |
| -e CUPY_CACHE_DIR=/workspace/.cupy_cache \ | |
| -e HTTP_PROXY=$HTTP_PROXY \ | |
| -e HTTPS_PROXY=$HTTPS_PROXY \ | |
| -v $GITHUB_WORKSPACE:/workspace \ | |
| -v ~/.cache/pip:/root/.cache/pip \ | |
| pyscf/gpu4pyscf-devel:pyscf-2.8 \ | |
| /bin/bash -c "cd /workspace && pip3 install -r requirements.txt && source build.sh && pytest gpu4pyscf/tests/test_benchmark_tddft.py -s -v -m 'not slow and not high_memory' --benchmark-compare-fail=min:10% --benchmark-compare=v1.3.0_tddft_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ && rm -rf .pytest_cache" | |
| test_ecp: | |
| runs-on: [self-hosted, Linux, X64, v100] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Pull CUDA Devel Image | |
| run: | | |
| docker pull pyscf/gpu4pyscf-devel:pyscf-2.8 | |
| - name: Run ECP tests | |
| run: | | |
| docker run --gpus all \ | |
| -e CUPY_CACHE_DIR=/workspace/.cupy_cache \ | |
| -e HTTP_PROXY=$HTTP_PROXY \ | |
| -e HTTPS_PROXY=$HTTPS_PROXY \ | |
| -v $GITHUB_WORKSPACE:/workspace \ | |
| -v ~/.cache/pip:/root/.cache/pip \ | |
| pyscf/gpu4pyscf-devel:pyscf-2.8 \ | |
| /bin/bash -c "cd /workspace && pip3 install -r requirements.txt && source build.sh && pytest gpu4pyscf/tests/test_benchmark_ecp.py -s -v -m 'not slow and not high_memory' --benchmark-compare-fail=min:10% --benchmark-compare=v1.4.0_ecp_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ && rm -rf .pytest_cache" | |
| test_properties: | |
| runs-on: [self-hosted, Linux, X64, v100] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Pull CUDA Devel Image | |
| run: | | |
| docker pull pyscf/gpu4pyscf-devel:pyscf-2.8 | |
| - name: Run properties tests | |
| run: | | |
| docker run --gpus all \ | |
| -e CUPY_CACHE_DIR=/workspace/.cupy_cache \ | |
| -e HTTP_PROXY=$HTTP_PROXY \ | |
| -e HTTPS_PROXY=$HTTPS_PROXY \ | |
| -v $GITHUB_WORKSPACE:/workspace \ | |
| -v ~/.cache/pip:/root/.cache/pip \ | |
| pyscf/gpu4pyscf-devel:pyscf-2.8 \ | |
| /bin/bash -c "cd /workspace && pip3 install -r requirements.txt && source build.sh && pytest gpu4pyscf/tests/test_benchmark_properties.py -s -v -m 'not slow and not high_memory' --benchmark-compare-fail=min:10% --benchmark-compare=v1.4.0_properties_1v100 --benchmark-storage=gpu4pyscf/tests/benchmark_results/ && rm -rf .pytest_cache" | |