ci.yml

# This uses actios:
#  checkout: https://github.com/actions/checkout
#  cache: https://github.com/actions/cache
#  codecov-action: https://github.com/codecov/codecov-action

name: CI
on:
  push:
    branches:
      - "*"
  pull_request:
    branches:
      - "*"
        # Nothing scheduled, just PRs and pushes
        #  schedule:
      #    - cron: "0 0 * * *" # Daily at midnight

jobs:
  build:
    name: Build (${{ matrix.python-version }} | ${{ matrix.os }})
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [ "ubuntu-latest" ]
        python-version: [ "3.8", "3.11" ]
    steps:
      - uses: actions/checkout@v2
      - name: Cache conda
        uses: actions/cache@v3
        with:
          path: ~/conda_pkgs_dir
          key: ${{ runner.os }}-conda-${{ env.CACHE_NUMBER }}-${{ hashFiles('ci/environment-${{ matrix.python-version }}.yml') }}
      - uses: conda-incubator/setup-miniconda@v2
        with:
          activate-environment: test_env # Defined in ci/environment*.yml
          miniforge-variant: Mambaforge
          miniforge-version: latest
          use-mamba: true
          python-version: ${{ matrix.python-version }}
          environment-file: ci/environment-${{ matrix.python-version }}.yml
          use-only-tar-bz2: true # IMPORTANT: This needs to be set for caching to work properly!
      - name: Set up conda environment
        shell: bash -l {0}
        run: |
          python -m pip install -e .
          conda list
      - name: Update timestep in config
        uses: fjogeleit/yaml-update-action@main
        with:
          valueFile: 'config/config.yaml'
          propertyPath: 'defaults.DEF_TIMESTEP'
          value: 500
          commitChange: false
      - name: Run chemcomp
        shell: bash -l {0}
        run: |
          chemcomp_main -c config/config.yaml
      - name: Compare with reference simulation
        shell: bash -l {0}
        run: |
          py.test