gh-ci.yaml

name: GH Actions CI
on:
  pull_request:
    branches:
      - main

# concurrency:
  # Commits to develop/master will cancel each other, but PRs will only cancel
  # commits within the same PR
  # group: "${{ github.ref }}-${{ github.head_ref }}-${{ github.workflow }}"
  # cancel-in-progress: true

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

jobs:
  gen_matrix:
    runs-on: ubuntu-22.04
    outputs:
      matrix: ${{ steps.get-changed-mdakits.outputs.matrix }}
    steps:
      - uses: actions/checkout@v4

      - id: get-python
        uses: actions/setup-python@v4
        with:
          python-version: 3.9

      - id: files
        name: get changed filed
        uses: masesgroup/retrieve-changed-files@v3
        with:
          format: 'json'
      - id: get-changed-mdakits
        name: build mdakit matrix
        run: |
          echo ${{ steps.files.outputs.all }}
          mdakit=$(python utils/get_affected_mdakits.py --json '${{ steps.files.outputs.all }}')
          echo ${mdakit}
          echo "matrix=${mdakit}" >> $GITHUB_OUTPUT

  env_config:
    runs-on: ubuntu-latest
    outputs:
      python-stable: ${{ steps.get-compatible-python.outputs.stable-python }}
      python-min: ${{ steps.get-compatible-python.outputs.oldest-python }}
    steps:
      - uses: actions/setup-python@v4
        with:
          python-version: "3.12"

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

  mdakit-ci:
    needs: [gen_matrix, env_config]
    runs-on: ubuntu-22.04
    strategy:
      fail-fast: false
      matrix:
        mdakit: ${{fromJSON(needs.gen_matrix.outputs.matrix)}}
        jobstep: ['latest', 'develop']
    steps:
      - uses: actions/checkout@v4

      - id: get-base-python-deps
        name: get-base-python-deps
        run: |
          pip install requests setuptools packaging pyyaml pydantic PyGithub

      - id: check-set-python-bounds
        name: check-set-python-bounds
        continue-on-error: false
        run: |
          maxpy=${{needs.env_config.outputs.python-stable}}
          minpy=${{needs.env_config.outputs.python-min}}
          pyver=$(python utils/check_python_ver.py --mdakit "${{matrix.mdakit}}" --maxpyver ${maxpy} --minpyver ${minpy})
          echo "PYVER=${pyver}" >> $GITHUB_ENV
          
      - id: install-conda-env
        name: install-conda-env
        uses: conda-incubator/setup-miniconda@v2
        with:
          python-version: ${{ env.PYVER }}
          add-pip-as-python-dependency: true
          architecture: x64
          use-mamba: true
          miniforge-variant: Mambaforge
          channels: conda-forge, defaults
          channel-priority: flexible
          auto-update-conda: true
          show-channel-urls: true

      - id: install-conda-base-deps
        name: install-conda-base-deps
        run: |
          mamba install requests setuptools packaging pyyaml pydantic
          pip install PyGithub

      - id: install-mdakit
        name: install-mdakit
        continue-on-error: false
        run: |
         if [[ ${{ matrix.jobstep }} == "develop" ]]; then
           type="src"
         else
           type="install"
         fi
      
         install=$(python utils/get_install.py --itype ${type} --mdakit ${{matrix.mdakit}})
         echo "install=${install}"
         eval ${install}

      - id: install-test-deps
        name: install-test-deps
        continue-on-error: false
        run: |
          install=$(python utils/get_testdeps.py --mdakit ${{matrix.mdakit}})
          echo "install tests:${install}"
          eval ${install}

      - id: install-mdanalysis
        name: install-mdanalysis
        uses: MDAnalysis/install-mdanalysis@main
        continue-on-error: false
        with:
          version: ${{ matrix.jobstep }}
          install-tests: true
          installer: mamba
          shell: bash -l {0}

      - id: run-tests
        name: run-tests
        continue-on-error: false
        run: |
          tests=$(python utils/get_runtests.py --mdakit ${{matrix.mdakit}} --runtype ${{matrix.jobstep}})
          echo "tests: ${tests}"
          eval ${tests}