CI.yaml

name: CI

on:
  pull_request:
    branches:
      - master
      - main
  push:
    branches:
      - master
      - 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 * * *"

jobs:
  test:
    name: ${{ matrix.name }}
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        include:
          - name: Linux, Python 3.8
            os: ubuntu-latest
            python-version: "3.8"
            conda-installer: https://github.com/conda-forge/miniforge/releases/latest/download/Mambaforge-Linux-x86_64.sh

          - name: Linux, Python 3.9
            os: ubuntu-latest
            python-version: "3.9"
            conda-installer: https://github.com/conda-forge/miniforge/releases/latest/download/Mambaforge-Linux-x86_64.sh

          - name: MacOS, Python 3.9
            os: macOS-latest
            python-version: "3.9"
            conda-installer: https://github.com/conda-forge/miniforge/releases/latest/download/Mambaforge-MacOSX-x86_64.sh

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

    steps:
      - uses: actions/checkout@v2

      - uses: conda-incubator/setup-miniconda@v2
        with:
          installer-url: ${{ matrix.conda-installer }}
          python-version: ${{ matrix.python-version }}
          activate-environment: test
          channel-priority: true
          environment-file: devtools/conda-envs/espaloma.yaml
          auto-activate-base: false
          use-mamba: true

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

      - name: Environment Information
        shell: bash -l {0}
        run: |
          conda info --all
          conda list
          mamba --version

      - name: Install package
        shell: bash -l {0}
        run: |
          python -m pip install --no-deps .

      - name: Run tests
        shell: bash -l {0}
        run: |
          pytest -v --cov=espaloma --cov-report=xml --color=yes espaloma/

      - name: CodeCov
        uses: codecov/codecov-action@v1
        if: always()
        with:
          token: ${{ secrets.CODECOV_TOKEN }}
          file: ./coverage.xml
          flags: unittests
          yml: ./.codecov.yml