enable many-body optimizations through v2 #288
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| name: CI | |
| on: | |
| push: | |
| tags: | |
| - 'v[0-9]*.[0-9]*.[0-9]*' | |
| - 'v[0-9]*.[0-9]*.[0-9]*a[0-9]*' | |
| - 'v[0-9]*.[0-9]*.[0-9]*b[0-9]*' | |
| - 'v[0-9]*.[0-9]*.[0-9]*rc[0-9]*' | |
| 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: "3.10" | |
| runs-on: ubuntu-latest | |
| pytest: "-m 'not addon'" | |
| - label: Py-max | |
| python-version: "3.13" | |
| runs-on: ubuntu-latest | |
| pytest: "-k '(not (he4 and (3b or 4b) and not sio)) or supersys'" | |
| - label: Py-314 | |
| python-version: "3.14" | |
| 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: ${{ matrix.cfg.runs-on }} | |
| steps: | |
| - uses: actions/checkout@v4 | |
| with: | |
| fetch-depth: 0 | |
| - name: Write a Conda Env File | |
| run: | | |
| cat > export.yaml <<EOF | |
| name: test | |
| channels: | |
| - conda-forge | |
| - conda-forge/label/qcelemental_dev | |
| - conda-forge/label/qcengine_dev | |
| dependencies: | |
| # Build | |
| - setuptools | |
| - setuptools-scm | |
| # Core | |
| - python | |
| - qcelemental >=0.50.0rc2 | |
| - qcengine >=0.50rc1 # TODO temp | |
| - pydantic | |
| # Testing | |
| - pytest | |
| - zstandard | |
| - pytest-cov | |
| - codecov | |
| # Testing CMS | |
| #- dummy1 | |
| #- dummy2 | |
| #- dummy3 | |
| #- nwchem # lands on different he4 soln | |
| EOF | |
| if [[ "${{ matrix.cfg.label }}" == "Py-min" ]]; then | |
| : | |
| #sed -i "s;pydantic;pydantic=1;g" export.yaml | |
| fi | |
| if [[ "${{ matrix.cfg.label }}" == "Py-max" ]]; then | |
| sed -i "s;#- dummy1;- psi4;g" export.yaml | |
| fi | |
| if [[ "${{ matrix.cfg.label }}" == "Demo" ]]; then | |
| : | |
| sed -i "s;#- dummy1;- psi4=1.9.1;g" export.yaml | |
| sed -i "s;#- dummy3;- libint=2.9.0=*_4;g" export.yaml | |
| sed -i "s;#- dummy2;- nwchem;g" export.yaml | |
| fi | |
| if [[ "${{ matrix.cfg.label }}" == "QCSk-next" ]]; then | |
| sed -i "s;pydantic;pydantic=2;g" export.yaml | |
| sed -i "s;#- dummy1;- psi4;g" export.yaml | |
| sed -i "s;#- dummy2;- pydantic-settings;g" export.yaml | |
| fi | |
| if [[ "${{ matrix.cfg.label }}" == "Py-314" ]]; then | |
| sed -i "s;#- nwchem;- nwchem;g" export.yaml | |
| sed -i "s;#- dummy1;- msgpack-python;g" export.yaml | |
| sed -i "s;#- dummy2;- networkx;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 | |
| conda-remove-defaults: true | |
| - 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@next2026' --no-deps | |
| python -m pip install 'git+https://github.com/MolSSI/QCEngine.git@next2026' --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/codecov-action@v5 | |
| 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: Sphinx | |
| 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 | |
| - conda-forge/label/qcelemental_dev | |
| - conda-forge/label/qcengine_dev | |
| dependencies: | |
| # Build | |
| - setuptools | |
| - setuptools-scm | |
| # Core | |
| - python | |
| - qcelemental >=0.50.0rc2 | |
| # Docs | |
| - numpydoc | |
| - docutils | |
| - sphinx >=7.0.0 | |
| - sphinxcontrib-napoleon | |
| - sphinx-rtd-theme | |
| - autodoc-pydantic >=2 | |
| - sphinx-automodapi | |
| - sphinx-autodoc-typehints | |
| - pydantic >=2 | |
| 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 sphinx-build docs/ build/docs | |
| - name: Compute docs deploy target | |
| id: target | |
| shell: bash | |
| run: | | |
| set -euo pipefail | |
| echo GITHUB_REF_TYPE ${GITHUB_REF_TYPE} | |
| echo GITHUB_REF_NAME ${GITHUB_REF_NAME} | |
| echo GITHUB_REF ${GITHUB_REF} | |
| if [[ "${GITHUB_REF_TYPE}" == "tag" ]]; then | |
| echo "target_folder=${GITHUB_REF_NAME}" >> "$GITHUB_OUTPUT" | |
| echo "version_label=${GITHUB_REF_NAME}" >> "$GITHUB_OUTPUT" | |
| elif [[ "${GITHUB_REF_NAME}" == "main" ]]; then | |
| echo "target_folder=dev" >> "$GITHUB_OUTPUT" | |
| echo "version_label=dev" >> "$GITHUB_OUTPUT" | |
| else | |
| echo "target_folder=" >> "$GITHUB_OUTPUT" | |
| echo "version_label=" >> "$GITHUB_OUTPUT" | |
| fi | |
| echo GITHUB_OUTPUT ${GITHUB_OUTPUT} | |
| - name: GitHub Pages Deploy | |
| uses: JamesIves/github-pages-deploy-action@v4 | |
| if: github.event_name == 'push' && github.repository == 'MolSSI/QCManyBody' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/main' ) | |
| with: | |
| branch: gh-pages | |
| folder: build/docs/ | |
| target-folder: ${{ steps.target.outputs.target_folder }} | |
| clean: false | |
| - name: Update versions.json | |
| if: github.event_name == 'push' && github.repository == 'MolSSI/QCManyBody' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/main' ) | |
| shell: bash | |
| env: | |
| GH_TOKEN: ${{ secrets.GITHUB_TOKEN }} | |
| VERSION_LABEL: ${{ steps.target.outputs.version_label }} | |
| TARGET_FOLDER: ${{ steps.target.outputs.target_folder }} | |
| run: | | |
| set -euo pipefail | |
| rm -rf _ghp | |
| git clone --depth 1 --branch gh-pages "https://x-access-token:${GH_TOKEN}@github.com/${GITHUB_REPOSITORY}.git" _ghp | |
| cd _ghp | |
| # Create versions.json if it doesn't exist yet | |
| if [[ ! -f versions.json ]]; then | |
| cat > versions.json <<'JSON' | |
| [ | |
| {"label": "dev", "path": "dev/"}, | |
| {"label": "v0.5.1", "path": "v0.5.1"}, | |
| {"label": "v0.5.2", "path": "v0.5.2/"} | |
| ] | |
| JSON | |
| fi | |
| python - <<'PY' | |
| import json, pathlib, os | |
| p = pathlib.Path("versions.json") | |
| data = json.loads(p.read_text()) | |
| pinned = [ | |
| {"label": "dev", "path": "dev/"}, | |
| {"label": "v0.5.1", "path": "v0.5.1/"}, | |
| {"label": "v0.5.2", "path": "v0.5.2/"}, | |
| ] | |
| lbl = os.environ.get("VERSION_LABEL", "") | |
| tgt = os.environ.get("TARGET_FOLDER", "") | |
| if lbl and lbl not in ("dev",) and tgt: | |
| pinned.insert(1, {"label": lbl, "path": tgt.rstrip("/") + "/"}) | |
| p.write_text(json.dumps(pinned, indent=2) + "\n") | |
| PY | |
| if ! git diff --quiet; then | |
| git config user.name "github-actions[bot]" | |
| git config user.email "github-actions[bot]@users.noreply.github.com" | |
| git add versions.json | |
| git commit -m "docs: update versions.json (${GITHUB_REF})" | |
| git push origin gh-pages | |
| fi |