CI.yaml

name: CI

on:
  pull_request:
    branches:
      - main
  push:
    branches:
      - main 

  schedule:
    # Nightly tests run on master by default:
    #   Scheduled workflows run on the latest commit on the default or base branch.
    #   (from https://help.github.com/en/actions/reference/events-that-trigger-workflows#scheduled-events-schedule)
    - cron: "0 0 * * *"

concurrency:
  group: "${{ github.workflow }}-${{ github.ref }}"
  cancel-in-progress: true

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

jobs:
  test:
    name: ${{ matrix.os }}, Python ${{ matrix.python-version }}, DGL ${{ matrix.dgl-version }}
    runs-on: ${{ matrix.os }}-latest
    strategy:
      fail-fast: false
      matrix:
        os: ['ubuntu']
        python-version:
          - "3.9"
          - "3.10"
        dgl-version:
          - "0.9.0"
          - "0.9.1"
          - "1.0.2"
          - "1.1.0"

    env:
      OPENMM: ${{ matrix.cfg.openmm }}
      OE_LICENSE: ${{ github.workspace }}/oe_license.txt

    steps:
      - uses: actions/checkout@v3
      - uses: mamba-org/setup-micromamba@v1
        with:
          environment-file: devtools/conda-envs/espaloma.yaml
          cache-environment: true
          cache-downloads: true
          create-args: >-
            python=${{ matrix.python-version }}
            dgl=${{ matrix.dgl-version }}

      - name: Additional info about the build
        shell: bash
        run: |
          uname -a
          df -h
          ulimit -a

      - name: Environment Information
        run: |
          micromamba info
          micromamba list
          micromamba --version

      - name: Install package
        run: |
          python -m pip install --no-deps -e .

      - name: Run tests
        run: |
          pytest -v --cov=espaloma --cov-report=xml --color=yes espaloma/

      - name: CodeCov
        uses: codecov/codecov-action@v3
        if: ${{ github.repository == 'choderalab/espaloma'
                && github.event_name == 'pull_request' }} 
        with:
          token: ${{ secrets.CODECOV_TOKEN }}
          file: ./coverage.xml
          flags: unittests
          yml: ./.codecov.yml
          fail_ci_if_error: False
          verbose: True