ci.yml

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: |
        pip install -e .
        # python -m pip install . --no-deps  # gives no codecov beyond tests

    - 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@v4.0.1
      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
            - qcengine
            - pydantic
            # 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,nodefaults

    - name: Environment Information
      run: |
        conda info
        conda list --show-channel-urls

    - name: Build Documentation
      run: |
        python -m pip install . --no-deps
        PYTHONPATH=docs/extensions mkdocs build
        cd docs

    - name: GitHub Pages Deploy
      uses: JamesIves/github-pages-deploy-action@4.1.1
      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