ci.yml

name: CI

on:
  push:
  pull_request:

jobs:
  lint:
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v4
      - uses: actions/setup-python@v5
        with:
          python-version: "3.12"
      - name: Install lint dependencies
        run: |
          python -m pip install --upgrade pip
          python -m pip install .[dev]
      - name: Lint
        run: flake8 src tests tools
      - name: Validate packaged registry
        run: python tools/check_registry.py
      - name: Validate notebooks
        run: python tools/check_notebooks.py
      - name: Check notebook exports
        run: python tools/export_notebooks.py --check
      - name: Check README sync
        run: python tools/gen_readme.py --check

  docs-check:
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v4
      - uses: actions/setup-python@v5
        with:
          python-version: "3.12"
      - name: Install docs extras
        run: |
          python -m pip install --upgrade pip
          python -m pip install .[docs]
      - name: Export notebooks and README
        run: |
          python tools/export_notebooks.py --check
          python tools/gen_readme.py --check
      - name: Build docs
        run: mkdocs build --strict

  test:
    runs-on: ubuntu-latest
    strategy:
      matrix:
        python-version: ["3.10", "3.11", "3.12", "3.13"]
    steps:
      - uses: actions/checkout@v4
      - uses: actions/setup-python@v5
        with:
          python-version: ${{ matrix.python-version }}
      - name: Install
        run: |
          python -m pip install --upgrade pip
          python -m pip install .[test]
      - name: Test
        run: pytest

  build-dist:
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v4
      - uses: actions/setup-python@v5
        with:
          python-version: "3.12"
      - name: Install build dependencies
        run: |
          python -m pip install --upgrade pip
          python -m pip install build twine
      - name: Build distributions
        run: python -m build
      - name: Validate metadata
        run: python -m twine check dist/*
      - name: Check packaged files
        run: python tools/check_dist.py dist
      - name: Install built wheel and smoke-test it
        run: |
          python -m pip install --force-reinstall --no-deps dist/*.whl
          python - <<'PY'
          import atomref as ar

          assert ar.get_covalent_radius('C') == 0.76
          assert ar.get_vdw_radius('C') == 1.77
          assert 'atomic_radius' in ar.list_quantities()
          assert 'rahm2016' in ar.list_dataset_ids('atomic_radius', usage_role='support')
          PY