DFT Hessian grid response #1836
Workflow file for this run
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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: self hosted CI | |
| on: | |
| push: | |
| branches: [ "master" ] | |
| pull_request: | |
| branches: [ "master" ] | |
| permissions: | |
| contents: read | |
| jobs: | |
| single-gpu: | |
| runs-on: [self-hosted, Linux, X64, v100] | |
| timeout-minutes: 360 | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Pull CUDA Devel Image | |
| run: | | |
| docker pull pyscf/gpu4pyscf-devel:latest | |
| - name: Test with pytest | |
| run: | | |
| docker run --gpus all \ | |
| --rm \ | |
| -u "$(id -u):$(id -g)" \ | |
| -e CUPY_CACHE_DIR=/workspace/.cupy_cache \ | |
| -e HTTP_PROXY=$HTTP_PROXY \ | |
| -e HTTPS_PROXY=$HTTPS_PROXY \ | |
| -v $GITHUB_WORKSPACE:/workspace pyscf/gpu4pyscf-devel:latest \ | |
| /bin/bash -c "cd /workspace && pip3 install --no-cache-dir --target=/tmp/deps -r requirements.txt && export PYTHONPATH=/tmp/deps:$PYTHONPATH && source build.sh && pytest -m 'not slow and not benchmark' --cov=/workspace --durations=50 && rm -rf .pytest_cache" | |
| multi-gpu: | |
| runs-on: [self-hosted, Linux, X64, 2T4] | |
| timeout-minutes: 360 | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Pull CUDA Devel Image | |
| run: | | |
| docker pull pyscf/gpu4pyscf-devel:latest | |
| - name: Test with pytest | |
| run: | | |
| docker run --gpus all \ | |
| --rm \ | |
| -u "$(id -u):$(id -g)" \ | |
| -e CUPY_CACHE_DIR=/workspace/.cupy_cache \ | |
| -e HTTP_PROXY=$HTTP_PROXY \ | |
| -e HTTPS_PROXY=$HTTPS_PROXY \ | |
| -v $GITHUB_WORKSPACE:/workspace pyscf/gpu4pyscf-devel:latest \ | |
| /bin/bash -c "cd /workspace && pip3 install --no-cache-dir --target=/tmp/deps -r requirements.txt && export PYTHONPATH=/tmp/deps:$PYTHONPATH && source build.sh && pytest -m 'not slow and not benchmark' --cov=/workspace --durations=50 && rm -rf .pytest_cache" |