Add eval_rho kernel #359
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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: | |
build: | |
runs-on: self-hosted | |
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 gpu4pyscf-libxc-cuda11x pytest-cov pyscf-dispersion | |
pip3 install pyscf --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 with pytest | |
run: | | |
echo $GITHUB_WORKSPACE | |
export PYTHONPATH="${PYTHONPATH}:$(pwd)" | |
pytest -m "not smoke" --cov=$GITHUB_WORKSPACE |