gh-ci.yaml

name: GH Actions CI
on:
  push:
    branches:
      - main
  pull_request:
    branches:
      - main
      - develop
  schedule:
    # Weekly tests at midnight on Sundays 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"

concurrency:
  # Specific group naming so CI is only cancelled
  # within same PR or on merge to main
  group: ${{ github.ref }}-${{ github.head_ref }}-${{ github.workflow }}
  cancel-in-progress: true

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

jobs:
  environment-config:
    if: github.repository == 'Becksteinlab/imdclient'
    runs-on: ubuntu-latest
    outputs:
      stable-python-version: ${{ steps.get-compatible-python.outputs.stable-python }}
      python-matrix: ${{ steps.get-compatible-python.outputs.python-versions }}
    steps:
      - uses: actions/setup-python@v4
        with:
          python-version: "3.11"

      - id: get-compatible-python
        uses: MDAnalysis/mdanalysis-compatible-python@main
        with:
          release: "latest"

  main-tests:
    if: github.repository == 'Becksteinlab/imdclient'
    needs: environment-config
    runs-on: ${{ matrix.os }}
    strategy:
        fail-fast: false
        matrix:
          os: [macOS-latest, ubuntu-latest]
          python-version: ["3.10", "3.11", "3.12"]
          mdanalysis-version: ["latest", "develop"]

    steps:
    - uses: actions/checkout@v4

    - name: Build information
      run: |
        uname -a
        df -h
        ulimit -a

    - name: Set architecture
      id: set-arch
      run: echo "ARCHITECTURE=$(if [[ '${{ matrix.os }}' == 'macOS-latest' ]]; then echo 'arm64'; else echo 'x64'; fi)" >> $GITHUB_ENV

    # More info on options: https://github.com/conda-incubator/setup-miniconda
    - name: Install conda dependencies
      uses: conda-incubator/setup-miniconda@v2
      with:
        python-version: ${{ matrix.python-version }}
        environment-file: devtools/conda-envs/test_env.yaml
        add-pip-as-python-dependency: true
        architecture: ${{ env.ARCHITECTURE }}

        channels: conda-forge, defaults

        activate-environment: imdclient-test
        auto-update-conda: true
        auto-activate-base: false
        show-channel-urls: true
        miniconda-version: latest


    - name: Install MDAnalysis version
      uses: MDAnalysis/install-mdanalysis@main
      with:
        version: ${{ matrix.mdanalysis-version }}
        install-tests: true
        installer: conda
        shell: bash -l {0} 
      
    - name: Install package
      run: |
        python --version
        python -m pip install .  --no-deps 

    - name: Python information
      run: |
        which python
        which pip
        pip list
        conda info
        conda list

    - name: Run IMDClient tests
      run: |
        pytest -n auto -v --cov=imdclient --cov-report=xml --color=yes imdclient/tests/test_imdclient.py
  
    - name: Run IMDReader tests
      run: |
        pytest -n auto -v --cov=imdclient --cov-report=xml --color=yes imdclient/tests/test_imdreader.py

    - name: codecov
      if: github.event_name != 'schedule'
      uses: codecov/codecov-action@v3
      with:
        file: coverage.xml
        name: codecov-${{ matrix.os }}-py${{ matrix.python-version }}
        verbose: True

  simulation_engine_tests:
    if: github.repository == 'Becksteinlab/imdclient'
    runs-on: ubuntu-latest

    permissions:
      contents: read
      packages: read

    steps:
      - uses: actions/checkout@v4

      - name: Build information
        run: |
          uname -a
          df -h
          ulimit -a

      - name: Log in to the Container registry
        uses: docker/login-action@v3
        with:
          registry: ghcr.io
          username: ${{ github.actor }}
          password: ${{ secrets.NAMD_DOCKER_TOKEN }}

      - name: Install conda dependencies
        uses: conda-incubator/setup-miniconda@v2
        with:
          python-version: "3.11"
          environment-file: devtools/conda-envs/test_env.yaml
          add-pip-as-python-dependency: true
          architecture: x64

          channels: conda-forge, defaults

          activate-environment: imdclient-test
          auto-update-conda: true
          auto-activate-base: false
          show-channel-urls: true
          miniconda-version: latest

      - name: Install MDAnalysis version
        uses: MDAnalysis/install-mdanalysis@main
        with:
          version: latest
          install-tests: true
          installer: conda
          shell: bash -l {0} 
        
      - name: Install package
        run: |
          python --version
          python -m pip install .  --no-deps 

      - name: Pull private NAMD container
        run: |
          docker pull ghcr.io/becksteinlab/streaming-namd-docker:main-common-cpu
  
      # Uses private container
      - name: Run NAMD tests
        run: |
          pytest -v --color=yes imdclient/tests/test_namd.py

      - name: Pull GROMACS + LAMMPS container
        run: |
          docker pull ghcr.io/becksteinlab/streaming-md-docker:main-common-cpu

      - name: Run GROMACS tests
        run: |
          pytest -v --color=yes imdclient/tests/test_gromacs.py
    
      - name: Run LAMMPS tests
        run: |
          pytest -v --color=yes imdclient/tests/test_lammps.py

  pylint_check:
    if: github.repository == 'Becksteinlab/imdclient'
    needs: environment-config
    runs-on: ubuntu-latest

    steps:
    - uses: actions/checkout@v4

    - name: Set up Python
      uses: actions/setup-python@v4
      with:
        python-version: ${{ needs.environment-config.outputs.stable-python-version }}

    - name: Install Pylint
      run: |
        which pip
        which python
        pip install pylint mdanalysis

    - name: Run Pylint
      env:
        PYLINTRC: .pylintrc
      run: |
        pylint imdclient


  pypi_check:
    if: github.repository == 'Becksteinlab/imdclient'
    needs: environment-config
    runs-on: ubuntu-latest

    steps:
    - uses: actions/checkout@v4

    - name: Set up Python ${{ needs.environment-config.outputs.stable-python-version }}
      uses: actions/setup-python@v4
      with:
        python-version: ${{ needs.environment-config.outputs.stable-python-version }}

    - name: Install dependencies
      run: |
        pip install pipx twine

    - name: Build package
      run: |
        python -m pipx run build --sdist

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