CI.yml

name: CI

on:
  push:
    branches:
      - "main"
  pull_request:
    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 -leo pipefail {0}    

jobs:
  test:
    name: ${{ matrix.os }}, py-${{ matrix.python-version }}, OpenMM-${{ matrix.openmm }}, pymbar-${{ matrix.pymbar-version }}
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        python-version: ["3.10", "3.11", "3.12"]
        openmm: ["8.0", "8.1.1", "8.1.2"]
        os: [macOS-latest, ubuntu-latest, macOS-12]
        pymbar-version: ["4"]
        include:
          # Test newest python, openmm, and pymbar we support on windows
          - openmm: "8.0"
            python-version: "3.10"
            os: windows-latest
            pymbar-version: "4"
          # Have one job test pymbar 3 support
          - openmm: "8.0"
            python-version: "3.10"
            os: ubuntu-latest
            pymbar-version: "3"
        exclude:
          # no py312 builds of openmm 8.0
          - openmm: "8.0"
            python-version: "3.12"

    steps:
      - uses: actions/checkout@v3
      - name: Additional info about the build
        run: |
          uname -a
          df -h
          ulimit -a

      - name: Setup micromamba
        uses: mamba-org/setup-micromamba@v1
        with:
          environment-file: devtools/conda-envs/test_env.yaml
          environment-name: openmmtools-test
          create-args: >-
            python==${{ matrix.python-version }}
            openmm==${{ matrix.openmm }}
            pymbar==${{ matrix.pymbar-version }}.*
          condarc: |
            channels:
              - conda-forge
              - jaimergp/label/unsupported-cudatoolkit-shim
            
      - name: Install package
        run: |
          python -m pip install -e . --no-deps
          micromamba list
          micromamba info

      - name: Run tests
        run: |
          pytest -n logical -v --cov=openmmtools --cov-report=xml --cov-report=term --color=yes openmmtools/tests/

      - name: CodeCov
        uses: codecov/codecov-action@v4
        with:
          file: ./coverage.xml
          flags: unittests
          name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}-openmm-${{ matrix.openmm }}-pymbar-${{ matrix.pymbar-version }}
          token: ${{ secrets.CODECOV_TOKEN }}