Make Mole and Cell picklable #922
Workflow file for this run
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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: ["3.7", "3.8", "3.9", "3.10", "3.11"] | |
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}} | |
linux-build-aarch64: | |
runs-on: ${{ matrix.os }} | |
strategy: | |
fail-fast: false | |
matrix: | |
os: [ubuntu-20.04] | |
pyver: [cp37-cp37m, cp38-cp38, 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 --cov-report xml --cov-report term --cov-config .coveragerc --cov pyscf' | |
macos-build: | |
runs-on: macos-latest | |
strategy: | |
fail-fast: false | |
matrix: | |
python-version: ["3.7"] | |
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}} |