CI.yaml

name: CI

on:
  push:
    branches:
      - "main"
  pull_request:
    branches:
      - "main"
  schedule:
    # Weekly tests run on main 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 * * 0"

# This will cancel the workflow if we make another push,
# we want this so that if we make 3 commits, we only
# run our workflow on the last commit, instead of running
# it 3 times.
concurrency:
  group: "${{ github.workflow }}-${{ github.ref }}"
  cancel-in-progress: true

defaults:
  run:
    # This shell command is a safer default so if bash hits
    # and error, it will stop
    shell: bash -leo pipefail {0}

jobs:
  test:
    name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}
    runs-on: ${{ matrix.os }}
    strategy:
      # We want every job in our matrix to run, so we don't
      # want to fail fast
      fail-fast: false
      matrix:
        # We don't really support windows so we don't need
        # to test it
        os: [macOS-latest, ubuntu-latest]
        python-version: ["3.10", "3.11", "3.12"]

    steps:
      - uses: actions/checkout@v4

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

      # More info on options: https://github.com/marketplace/actions/provision-with-micromamba
      - name: "Setup Micromamba"
        uses: mamba-org/setup-micromamba@v1
        with:
          #environment-file: devtools/conda-envs/test_env.yaml
          environment-file: environment.yml
          environment-name: test
          cache-environment: true
          cache-downloads: true
          create-args: >-
            python=${{ matrix.python-version }}
          init-shell: bash

      - name: Install gmxapi
        run: |
          # gmxapi needs to be pointed to where gromacs lives
          # we also need to tell it where to find our compilers
          export CMAKE_ARGS="-Dgmxapi_ROOT=$CONDA_PREFIX -C $CONDA_PREFIX/share/cmake/gromacs/gromacs-hints.cmake -DCMAKE_CXX_COMPILER=$CXX -DCMAKE_C_COMPILER=$CC"
          pip install gmxapi

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

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

      - name: CodeCov
        uses: codecov/codecov-action@v3
        env:
          CODECOV_TOKEN: ${{ secrets.CODECOV_TOKEN }}
        if: ${{ github.event != 'schedule' }}  # Don't upload results on scheduled runs
        with:
          file: ./coverage.xml
          flags: unittests
          name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}