ci.yml

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