testing.yml

name: testing

on:
  push:
    branches: [main]
  pull_request:
    branches: [main]

jobs:
  check-enums:
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v4
        with:
          ref: ${{ github.event.pull_request.head.ref }}
          repository: ${{github.event.pull_request.head.repo.full_name}}
          fetch-depth: 0

      - name: Set up Python
        uses: actions/setup-python@v5
        with:
          python-version: "3.10"
          cache: pip

      - name: Install dependencies
        run: |
          pip install --upgrade pip pip-tools black ruamel.yaml
          pip install --user --no-deps -e ./emmet-core

      - name: Generate enums and check output
        id: enums
        shell: bash -l {0}
        run: |
          set -e
          python emmet-core/dev_scripts/generate_enums.py
          black emmet-core/emmet/core/*/calc_types/enums.py
          echo "count=$(git diff --exit-code --quiet HEAD emmet-core/emmet/core/*/calc_types/enums.py || echo "1")" >> $GITHUB_OUTPUT
          echo "files=$(git ls-files --exclude-standard --others emmet-core/emmet/core/*/calc_types/enums.py | wc -l | xargs)" >> $GITHUB_OUTPUT

      - name: Commit & push enums changes
        shell: bash -l {0}
        run: |
          set -e
          if [[ "${{ steps.enums.outputs.count }}" != "" || "${{ steps.enums.outputs.files }}" != "0" ]]; then
            git config user.name github-actions
            git config user.email github-actions@github.com
            git add emmet-core/emmet/core/*/calc_types/enums.py
            git commit -m "[automated commit] update calc type enums"
            git push
          else
            echo "No changes detected in enum files."
          fi

  test:
    # to-do: add check-enums req after finding solution for pushing to external forks
    #needs: check-enums
    strategy:
      matrix:
        os: ["ubuntu-latest"] # TODO openbabel for windows and mac
        package: ["emmet-core", "emmet-builders", "emmet-api"]
        python-version: ["3.10", "3.11"]
    name: ${{ matrix.package }} (${{ matrix.os }}/py${{ matrix.python-version }})
    runs-on: ${{ matrix.os }}
    steps:
      - uses: actions/checkout@v4
        with:
          ref: ${{ github.event.pull_request.head.ref }}
          repository: ${{github.event.pull_request.head.repo.full_name}}
          fetch-depth: 0

      - name: Set up Miniconda
        uses: conda-incubator/setup-miniconda@v3
        with:
          auto-update-conda: true
          python-version: ${{ matrix.python-version }}
          channels: anaconda, conda-forge

      - name: Install all conda requirements
        shell: bash -l {0}
        run: conda install openbabel openff-toolkit>=0.14.0 openff-interchange>=0.3.22 sqlite -y

      - name: Install Python dependencies
        shell: bash -l {0}
        run: |
          python${{ matrix.python-version }} -m pip install --upgrade pip pip-tools
          python${{ matrix.python-version }} -m pip install --user `grep numpy ${{ matrix.package }}/requirements/${{ matrix.os }}_py${{ matrix.python-version }}_extras.txt`
          python${{ matrix.python-version }} -m pip install --user -r ${{ matrix.package }}/requirements/${{ matrix.os }}_py${{ matrix.python-version }}_extras.txt
        env:
          CC: gcc-10
          CXX: g++-10

      - name: Install editable emmet-core if needed
        shell: bash -l {0}
        if: matrix.package != 'emmet-core'
        run: python${{ matrix.python-version }} -m pip install --user --no-deps ./emmet-core

      - name: Install ${{ matrix.package }}
        shell: bash -l {0}
        run: python${{ matrix.python-version }} -m pip install --user --no-deps -e ./${{ matrix.package }}

      - name: Lint with mypy
        shell: bash -l {0}
        run: python${{ matrix.python-version }} -m mypy --namespace-package ${{ matrix.package }}/emmet

      - name: Test with pytest
        if: always() # run tests even if linting failed
        shell: bash -l {0}
        run: python${{ matrix.python-version }} -m pytest --cov=emmet --cov-report=xml ${{ matrix.package }}/tests

      - uses: codecov/codecov-action@v4.6.0
        with:
          token: ${{ secrets.CODECOV_TOKEN }}
          file: ./coverage.xml