Update ci.yml #53
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
| name: CI | |
| on: | |
| push: | |
| branches: | |
| - main | |
| pull_request: | |
| branches: | |
| - main | |
| schedule: | |
| - cron: "9 16 * * 1" | |
| jobs: | |
| build: | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| cfg: | |
| - label: Py-min | |
| python-version: "3.8" | |
| runs-on: ubuntu-latest | |
| pytest: "-m 'not addon'" | |
| - label: Py-max | |
| python-version: "3.12" | |
| runs-on: ubuntu-latest | |
| pytest: "-k 'not (he4 and (3b or 4b))'" | |
| name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}" | |
| runs-on: ${{ matrix.cfg.runs-on }} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Write a Conda Env File | |
| run: | | |
| cat > export.yaml <<EOF | |
| name: test | |
| channels: | |
| - conda-forge | |
| - nodefaults | |
| dependencies: | |
| # Build | |
| - setuptools | |
| - setuptools-scm | |
| # Core | |
| - python | |
| - qcengine | |
| - pydantic | |
| # Testing | |
| - pytest | |
| - zstandard | |
| - pytest-cov | |
| - codecov | |
| # Testing CMS | |
| - psi4 | |
| #- nwchem # lands on different he4 soln | |
| #- networkx | |
| EOF | |
| if [[ "${{ runner.os }}" == "Linux" ]]; then | |
| : | |
| if [[ "${{ matrix.cfg.label }}" == "Py-min" ]]; then | |
| sed -i "s;pydantic;pydantic=1;g" export.yaml | |
| fi | |
| fi | |
| # model sed for L/W | |
| # sed -i "s;;;g" export.yaml | |
| # model sed for M | |
| # sed -E -i.bak "s;;;g" export.yaml | |
| cat export.yaml | |
| - name: Create Environment | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| activate-environment: test | |
| environment-file: export.yaml | |
| python-version: ${{ matrix.cfg.python-version }} | |
| auto-activate-base: false | |
| show-channel-urls: true | |
| add-pip-as-python-dependency: true | |
| channels: conda-forge,nodefaults | |
| - name: Special Config - QCElemental Dep | |
| if: false | |
| run: | | |
| conda remove qcelemental --force | |
| python -m pip install 'git+https://github.com/MolSSI/QCElemental.git@loriab-patch-2' --no-deps | |
| - name: Special Config - QCEngine Dep | |
| if: false | |
| #if: "(startsWith(matrix.cfg.label, 'Psi4')) || (matrix.cfg.label == 'ADCC') || (matrix.cfg.label == 'optimization-dispersion')" | |
| run: | | |
| conda remove qcengine --force | |
| - name: Environment Information | |
| run: | | |
| conda info | |
| conda list | |
| - name: Install QCManyBody | |
| run: | | |
| python -m pip install . --no-deps | |
| - name: PyTest | |
| run: | | |
| pytest -rws -v ${{ matrix.cfg.pytest }} \ | |
| --cov=qcmanybody --cov-report=xml \ | |
| --color=yes --durations 50 --durations-min 20 | |
| - name: CodeCov | |
| uses: codecov/codecov-action@v4 | |
| env: | |
| CODECOV_TOKEN: ${{ secrets.QCMB_CODECOV_TOKEN }} | |
| release_docs: | |
| needs: [build] | |
| defaults: | |
| run: | |
| shell: bash -l {0} | |
| strategy: | |
| fail-fast: false | |
| matrix: | |
| cfg: | |
| - label: MkDocs | |
| python-version: "3.10" | |
| runs-on: ubuntu-latest | |
| name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }}" | |
| runs-on: ${{ matrix.cfg.runs-on }} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| - name: Write a Conda Env File | |
| run: | | |
| cat > export.yaml <<EOF | |
| name: test | |
| channels: | |
| - conda-forge | |
| - nodefaults | |
| dependencies: | |
| # Build | |
| - setuptools | |
| - setuptools-scm | |
| # Core | |
| - python | |
| - qcengine | |
| - pydantic | |
| # Docs | |
| - mkdocs | |
| - mkdocs-material | |
| - mkdocstrings-python | |
| EOF | |
| cat export.yaml | |
| - name: Create Environment | |
| uses: conda-incubator/setup-miniconda@v3 | |
| with: | |
| activate-environment: test | |
| environment-file: export.yaml | |
| python-version: ${{ matrix.cfg.python-version }} | |
| auto-activate-base: false | |
| show-channel-urls: true | |
| add-pip-as-python-dependency: true | |
| channels: conda-forge,nodefaults | |
| - name: Environment Information | |
| run: | | |
| conda info | |
| conda list --show-channel-urls | |
| - name: Build Documentation | |
| run: | | |
| python -m pip install . --no-deps | |
| mkdocs build | |
| cd docs | |
| - name: GitHub Pages Deploy | |
| uses: JamesIves/[email protected] | |
| if: github.event_name == 'push' && github.repository == 'MolSSI/QCManyBody' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/main' ) | |
| with: | |
| branch: gh-pages | |
| folder: site |