Added a framework to do the DKH scalar relativistic corrections in PySCF #815
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# This workflow will install Python dependencies, run tests and lint with a variety of Python versions | |
# For more information see: https://docs.github.com/en/actions/automating-builds-and-tests/building-and-testing-python | |
name: mrh continuous integration | |
on: | |
push: | |
branches-ignore: | |
- 'master' | |
pull_request: | |
jobs: | |
build: | |
runs-on: ubuntu-latest | |
strategy: | |
fail-fast: false | |
matrix: | |
python-version: ["3.8","3.9","3.10"] | |
steps: | |
- uses: actions/checkout@v3 | |
- name: Set up Python ${{ matrix.python-version }} | |
uses: actions/setup-python@v3 | |
with: | |
python-version: ${{ matrix.python-version }} | |
- name: Install dependencies | |
run: | | |
sudo apt-get -qq install \ | |
gcc \ | |
libblas-dev \ | |
cmake \ | |
curl | |
python -m pip install --upgrade pip | |
python -m pip install flake8 pytest pyscf | |
# python -m pip install -r pyscf_version.txt | |
# TODO: figure out how to actually patch a more recent github commit over a pip wheel. | |
# 'pip install -r pyscf_version.txt' does nothing by itself because the version number | |
# is generally the same as the pip wheel, but even if it were higher, it would just | |
# discard the entire previous installation and compile from scratch, and pyscf is too | |
# big for this to be a viable way to do github actions | |
python -m pip install -r pyscf-forge_version.txt | |
if [ -f requirements.txt ]; then pip install -r requirements.txt; fi | |
- name: Install | |
run: | | |
./.github/workflows/cmake_make.sh | |
- name: Test with pytest | |
run: | | |
./.github/workflows/test.sh |