CI.yaml

name: CI

on:
  push:
    branches:
      - master
      - next2024
  pull_request:
    branches:
      - master
      - next2024
  schedule:
    - cron: "9 16 * * 1"

jobs:
  test:
    strategy:
      fail-fast: false
      matrix:
        python-version: ["3.9", "3.10", "3.11", "3.12"]
        pydantic-version: ["2"]
        runs-on: [ubuntu-latest, windows-latest]
    name: "🐍 ${{ matrix.python-version }} • ${{ matrix.pydantic-version }} • ${{ matrix.runs-on }}"
    runs-on: ${{ matrix.runs-on }}

    steps:
      - name: Set up Python ${{ matrix.python-version }}
        uses: actions/setup-python@v4
        with:
          python-version: ${{ matrix.python-version }}
      - name: Checkout Code
        uses: actions/checkout@v4
      - name: Install QCElemental (full deps)
        if: matrix.python-version != '3.8' && matrix.python-version != '3.10'
        run: pip install '.[test,viz,align,standard]'
      - name: Install QCElemental (min deps)
        if: matrix.python-version == '3.8' || matrix.python-version == '3.10'
        run: pip install '.[test]'
      - name: Run tests
        run: pytest -rws -v --cov=qcelemental --color=yes --cov-report=xml  #-k "not pubchem_multiout_g"
      - name: Upload coverage to Codecov
        uses: codecov/codecov-action@v5
      - name: QCSchema Examples Deploy
        uses: JamesIves/github-pages-deploy-action@v4
        #if: github.event_name == 'push' && github.repository == 'MolSSI/QCElemental' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/master' )
        if: false
        with:
          branch: qcschema-examples
          folder: qcelemental/tests/qcschema_instances

  build_documentation:
    needs: [test]
    runs-on: ubuntu-latest
    strategy:
      fail-fast: false

    steps:
      - uses: actions/checkout@v4
      - uses: actions/setup-python@v4
        name: Set up Python
        with:
          python-version: "3.10"
      - name: Setup Graphviz
        uses: ts-graphviz/setup-graphviz@v2
      - name: Install repo
        run: pip install '.[docs]'
      - name: Build Documentation
        run: sphinx-build docs/ build/docs
      - name: GitHub Pages Deploy
        uses: JamesIves/github-pages-deploy-action@v4
        if: github.event_name == 'push' && github.repository == 'MolSSI/QCElemental' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/master' )
        with:
          branch: gh-pages
          folder: build/docs/