ci.yaml

name: "CI"
on:
  pull_request:
    branches:
      - main
  push:
    branches:
      - main
  schedule:
    # At 07:00 UTC on Monday and Thursday.
    - cron: "0 7 * * 1,4"

concurrency:
  # Cancel out any previous workflows within the same PR
  group: "${{ github.ref }}-${{ github.head_ref }}-${{ github.workflow }}"
  cancel-in-progress: True

defaults:
  run:
    shell: bash -l {0}

jobs:
  tests:
    if: "github.repository == 'openforcefield/protein-ligand-benchmark'"
    runs-on: ${{ matrix.OS }}-latest
    name: "tests"
    strategy:
      fail-fast: False
      matrix:
        os: ['ubuntu', 'macos']
        python-versions: [3.8, 3.9]

    steps:
      - uses: actions/checkout@v3

      - uses: conda-incubator/setup-miniconda@v2
        with:
          auto-update-conda: True
          use-mamba: True
          python-version: ${{ matrix.python-version }}
          miniforge-variant: Mambaforge
          environment-file: environment.yml
          activate-environment: plbenchmark
 
      - name: "install"
        run: python setup.py develop --no-deps

      - name: "test imports"
        run: |
          python -Ic "import plbenchmark"
 
      - name: "environment information"
        run: |
          mamba info -a
          mamba list

      - name: "run tests"
        run: |
          pytest -v --nbval-lax --cov=plbenchmark --cov-report=xml plbenchmark/tests/ examples/ docs/examples/

      - name: "codecov"
        if: "github.event != 'schedule'"
        uses: codecov/codecov-action@v2
        with:
          token: ${{ secrets.CODECOV_TOKEN }}
          file: coverage.xml
          fail_ci_if_error: True
          verbose: True