Test UCCSD damping #3
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| # https://docs.github.com/en/actions/language-and-framework-guides/using-python-with-github-actions | |
| # | |
| # Contributors to the evolution of this form: | |
| # | |
| # sunqm | |
| # fishjojo | |
| # mjw99 | |
| # yangcal | |
| # maxscheurer | |
| # | |
| name: CI | |
| #FIXME: workflow dependency not working on non-default branch? | |
| #on: | |
| # workflow_run: | |
| # workflows: | |
| # - Lint | |
| # types: | |
| # - completed | |
| on: [push, pull_request] | |
| jobs: | |
| linux-build: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| os: [ubuntu-20.04] | |
| python-version: ["3.8", "3.12"] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install and Test | |
| run: ./.github/workflows/run_ci.sh | |
| - name: Upload to codecov | |
| if: matrix.python-version == '3.8' | |
| uses: codecov/[email protected] | |
| with: | |
| token: ${{secrets.CODECOV_TOKEN}} | |
| linux-build-aarch64: | |
| runs-on: ${{ matrix.os }} | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| os: [ubuntu-20.04] | |
| pyver: [cp39-cp39] | |
| env: | |
| img: quay.io/pypa/manylinux2014_aarch64 | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Set up QEMU | |
| id: qemu | |
| uses: docker/setup-qemu-action@v2 | |
| - name: Build Wheel | |
| run: | | |
| docker run --rm -v ${{ github.workspace }}:/src/pyscf:rw --workdir=/src/pyscf ${{ env.img }} \ | |
| bash -exc '/opt/python/${{ matrix.pyver }}/bin/pip install --upgrade pip setuptools && \ | |
| /opt/python/${{ matrix.pyver }}/bin/pip install "numpy!=1.16,!=1.17" "scipy!=1.5" h5py==3.10 pytest pytest-cov pytest-timer pyberny geometric && \ | |
| yum install -y epel-release && \ | |
| yum-config-manager --enable epel && \ | |
| yum install -y openblas-devel gcc cmake curl && \ | |
| cd ./pyscf/lib && curl -o deps.tar.gz -L "https://github.com/pyscf/pyscf-build-deps/blob/master/pyscf-2.2-aarch64-deps.tar.gz?raw=true" && \ | |
| tar xzf deps.tar.gz && \ | |
| mkdir build && cd build && \ | |
| cmake -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF -DBUILD_LIBCINT=OFF .. && \ | |
| make -j2 && cd .. && rm -Rf build && cd ../.. && \ | |
| export OMP_NUM_THREADS=1 && export PYTHONPATH=$(pwd):$PYTHONPATH && \ | |
| echo 'pbc_tools_pbc_fft_engine = "NUMPY"' > .pyscf_conf.py && \ | |
| echo "dftd3_DFTD3PATH = './pyscf/lib/deps/lib'" >> .pyscf_conf.py && \ | |
| echo "scf_hf_SCF_mute_chkfile = True" >> .pyscf_conf.py && \ | |
| ulimit -s 20000 && /opt/python/${{ matrix.pyver }}/bin/pytest pyscf/ --ignore=pyscf/adc --ignore=pyscf/pbc/df --ignore=pyscf/pbc/cc -s -c pytest.ini pyscf' | |
| macos-build: | |
| runs-on: macos-latest | |
| strategy: | |
| fail-fast: true | |
| matrix: | |
| python-version: ["3.10"] | |
| steps: | |
| - uses: actions/checkout@v3 | |
| - name: Set up Python ${{ matrix.python-version }} | |
| uses: actions/setup-python@v4 | |
| with: | |
| python-version: ${{ matrix.python-version }} | |
| - name: Install and Test | |
| run: ./.github/workflows/run_ci.sh | |
| - name: Upload to codecov | |
| uses: codecov/[email protected] | |
| with: | |
| token: ${{secrets.CODECOV_TOKEN}} |