Add v2 QCSchema #194
Workflow file for this run
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| 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) and not sio)) or supersys'" | |
| - label: Demo | |
| python-version: "3.11" | |
| runs-on: ubuntu-latest | |
| pytest: "-k 'examples or (121-nwchem_psi4 and 4b)'" | |
| - label: QCSk-next | |
| python-version: "3.12" | |
| runs-on: ubuntu-latest | |
| pytest: "-k '((not (he4 and (3b or 4b) and not sio)) or supersys) and not vmfc'" | |
| name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }} • ${{ matrix.cfg.runs-on }}" | |
| runs-on: ${{ matrix.cfg.runs-on }} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Write a Conda Env File | |
| run: | | |
| cat > export.yaml <<EOF | |
| name: test | |
| channels: | |
| - conda-forge | |
| - nodefaults | |
| dependencies: | |
| # Build | |
| - setuptools | |
| - setuptools-scm | |
| # Core | |
| - python | |
| - qcelemental | |
| - pydantic | |
| # Testing | |
| - pytest | |
| - zstandard | |
| - pytest-cov | |
| - codecov | |
| # Testing CMS | |
| #- dummy1 | |
| #- dummy2 | |
| #- nwchem # lands on different he4 soln | |
| EOF | |
| if [[ "${{ matrix.cfg.label }}" == "Py-min" ]]; then | |
| sed -i "s;pydantic;pydantic=1;g" export.yaml | |
| fi | |
| if [[ "${{ matrix.cfg.label }}" == "Py-max" ]]; then | |
| sed -i "s;#- dummy1;- psi4=1.9.1;g" export.yaml | |
| fi | |
| if [[ "${{ matrix.cfg.label }}" == "Demo" ]]; then | |
| : | |
| sed -i "s;#- dummy1;- psi4=1.9.1;g" export.yaml | |
| sed -i "s;#- dummy2;- nwchem;g" export.yaml | |
| fi | |
| if [[ "${{ matrix.cfg.label }}" == "QCSk-next" ]]; then | |
| sed -i "s;pydantic;pydantic=2;g" export.yaml | |
| sed -i "s;#- dummy1;- psi4=1.9.1;g" export.yaml | |
| sed -i "s;#- dummy2;- pydantic-settings;g" export.yaml | |
| 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: Special Config - QCSchema Next Deps | |
| if: "(startsWith(matrix.cfg.label, 'QCSk-next'))" | |
| run: | | |
| conda remove qcelemental qcengine --force | |
| python -m pip install 'git+https://github.com/MolSSI/QCElemental.git@next2025' --no-deps | |
| python -m pip install 'git+https://github.com/MolSSI/QCEngine.git@next2025' --no-deps | |
| - name: Environment Information | |
| run: | | |
| conda info | |
| conda list | |
| - name: Install QCManyBody | |
| run: | | |
| pip install -e . | |
| # python -m pip install . --no-deps # gives no codecov beyond tests | |
| - name: Configure QCEngine | |
| if: "(matrix.cfg.label != 'Py-min')" | |
| run: | | |
| cat > qcengine.yaml <<EOF | |
| all: | |
| hostname_pattern: "*" | |
| memory: 2 | |
| ncores: 2 | |
| EOF | |
| cat qcengine.yaml | |
| qcengine info | |
| - 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/[email protected] | |
| with: | |
| token: ${{ secrets.CODECOV_TOKEN }} | |
| slug: loriab/QCManyBody | |
| 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 | |
| - qcelemental | |
| # Docs | |
| - mkdocs | |
| - mkdocs-material | |
| - mkdocstrings-python | |
| - tabulate | |
| 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 | |
| conda-remove-defaults: true | |
| - name: Environment Information | |
| run: | | |
| conda info | |
| conda list --show-channel-urls | |
| - name: Build Documentation | |
| run: | | |
| python -m pip install . --no-deps | |
| QCMANYBODY_MAX_NBODY=5 PYTHONPATH=docs/extensions 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 |