ci.yaml

name: "CI"
on:
  # Allow for workflows to be manuallly triggered
  workflow_dispatch:
  pull_request:
    branches:
      - main
  push:
    branches:
      - main
  schedule:
    # At 07:00 UTC on Monday and Thursday.
    - cron: "0 7 * * *"

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

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

jobs:
  tests:
    runs-on: ${{ matrix.OS }}
    name: "💻-${{matrix.os }} 🐍-${{ matrix.python-version }} 🗃️${{ matrix.pydantic-version }}"
    strategy:
      fail-fast: false
      matrix:
        os: ['ubuntu-latest', macos-latest]
        pydantic-version: [">1"]
        python-version:
          - "3.10"
          - "3.11"
          - "3.12"
        include:
            # Note: we still need to add support for macos-13
            # see https://github.com/OpenFreeEnergy/openfe/issues/842
          - os: "ubuntu-latest"
            python-version: "3.11"
            pydantic-version: "<2"

    env:
      OE_LICENSE: ${{ github.workspace }}/oe_license.txt

    steps:
      - uses: actions/checkout@v4
        with:
          fetch-depth: 0

      - name: "Setup Micromamba"
        uses: mamba-org/setup-micromamba@v1
        with:
          micromamba-binary-path: ~/.local/bin/micromamba
          environment-file: environment.yml
          environment-name: gufe
          cache-environment: true
          cache-downloads: true
          create-args: >-
            python=${{ matrix.python-version }}
          init-shell: bash

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

      - name: "Test imports"
        run: |
          # if we add more to this, consider changing to for + env vars
          python -Ic "import gufe; print(gufe.__version__)"

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

      - name: "Run tests"
        run: |
          pytest -n 2 -v --cov=gufe --cov-report=xml

      - name: codecov
        if: ${{ github.repository == 'OpenFreeEnergy/gufe'
                && github.event != 'schedule' }}
        uses: codecov/codecov-action@v4
        with:
          token: ${{ secrets.CODECOV_TOKEN }}
          file: coverage.xml
          fail_ci_if_error: False
          verbose: True


  package_build_and_test:
    runs-on: ubuntu-latest
    name: "package build and install test"

    steps:
      - uses: actions/checkout@v4
        with:
          fetch-depth: 0

      - name: "Setup Micromamba"
        uses: mamba-org/setup-micromamba@v1
        with:
          environment-file: environment.yml
          environment-name: gufe
          cache-environment: true
          cache-downloads: true
          create-args: >-
            python=${{ matrix.python-version }}
          init-shell: bash

      - name: "install extra deps"
        run: pip install pipx wheel twine readme-renderer

      - name: "build sdist"
        run: pipx run build --sdist --outdir dist

      - name: "check package build"
        run: |
          dist=$(ls -t1 dist/gufe-*tar.gz | head -n1)
          test -n "${dist}" || { echo "no distribution found"; exit 1; }
          twine check $dist

      - name: "install from source dist"
        working-directory: ./dist
        run: python -m pip install gufe-*tar.gz

      - name: "install checks"
        working-directory: ./dist
        run: |
          pip check
          python -Ic "import gufe; print(gufe.__version__)"

      - name: "run tests"
        working-directory: ./dist
        run: pytest -n auto --pyargs gufe