test.yml

name: Tests

on:
  push:
    branches: [main]
  pull_request:
    branches: [main]
  release:
    types: [published]
  workflow_dispatch:
    inputs:
      task:
        type: choice
        options: [tests, release]
        default: tests
        description: Only run tests or release a new version of pymatgen to PyPI after tests pass.

concurrency:
  # Cancel only on same PR number
  group: ${{ github.workflow }}-pr-${{ github.event.pull_request.number }}
  cancel-in-progress: true

jobs:
  tests:
    strategy:
      matrix:
        os: [ubuntu-latest, windows-latest]
    uses: janosh/workflows/.github/workflows/pytest.yml@main
    with:
      os: ${{ matrix.os }}
      python-version: "3.11"

  scripts:
    runs-on: ubuntu-latest
    strategy:
      fail-fast: false
      matrix:
        script:
          - scripts/metrics/eval_discovery.py
          - scripts/model_figs/run_all.py
    steps:
      - name: Check out repository
        uses: actions/checkout@v4

      - name: Set up Python
        uses: actions/setup-python@v5
        with:
          python-version: "3.11"

      - name: Install package and dependencies
        run: pip install -e .[plots]

      - name: Run script
        run: python ${{ matrix.script }}
        env:
          WANDB_API_KEY: ${{ secrets.WANDB_API_KEY }}