ci.yml

# 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/codecov-action@v1.0.13
        with:
          token: ${{secrets.CODECOV_TOKEN}}
  
  linux-build-aarch64:
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      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/${{ matrix.pyver }}/bin/pip install "numpy!=1.16,!=1.17" "scipy!=1.5" h5py pytest pytest-cov pytest-timer pyberny geometric && \
            yum install -y epel-release && \
            yum-config-manager --enable epel && \
            yum install -y openblas-devel gcc cmake curl && \
            cd ./pyscf/lib && curl -o deps.tar.gz -L "https://github.com/pyscf/pyscf-build-deps/blob/master/pyscf-2.2-aarch64-deps.tar.gz?raw=true"  && \
            tar xzf deps.tar.gz && \
            mkdir build && cd build && \
            cmake -DBUILD_LIBXC=OFF -DBUILD_XCFUN=OFF -DBUILD_LIBCINT=OFF .. && \
            make -j2 && cd .. && rm -Rf build && cd ../.. && \
            export OMP_NUM_THREADS=1 && export PYTHONPATH=$(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 setup.cfg pyscf'

  macos-build:
    runs-on: macos-latest
    strategy:
      fail-fast: false
      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/codecov-action@v1.0.13
        with:
          token: ${{secrets.CODECOV_TOKEN}}