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Clean up one electron integral python code according to new convention #631

Clean up one electron integral python code according to new convention

Clean up one electron integral python code according to new convention #631

Workflow file for this run

# 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 pytest-cov pyscf-dispersion
pip3 install pyscf --upgrade
pip3 install git+https://github.com/pyscf/properties --upgrade
pip3 install numpy --upgrade
pip3 install h5py --upgrade
pip3 install gpu4pyscf-libxc-cuda12x --upgrade
pip3 install cupy-cuda12x --upgrade
git config --global core.compression 9
- name: Build GPU4PySCF
run: |
export CUDA_HOME=/usr/local/cuda
export CMAKE_CONFIGURE_ARGS="-DBUILD_LIBXC=OFF -DCUDA_ARCHITECTURES=70-real -DBUILD_CUTLASS=ON"
sh build.sh
- name: Test with pytest
run: |
echo $GITHUB_WORKSPACE
export PYTHONPATH="${PYTHONPATH}:$(pwd)"
pytest -m "not smoke" --cov=$GITHUB_WORKSPACE