check_acpype.yml

# This workflow will install Python dependencies, run tests and lint with a single version of Python
# For more information see: https://help.github.com/actions/language-and-framework-guides/using-python-with-github-actions
name: check_acpype

on:
  push:
    branches:
      - master
  pull_request:
    branches:
      - master
    paths:
      - "acpype/**"
      - "tests/**"

jobs:
  check-test:
    runs-on: ubuntu-22.04
    strategy:
      matrix:
        python-version: ["3.7", "3.8", "3.9", "3.10"]

    steps:
      - uses: actions/checkout@v4

      - name: Set up Python ${{ matrix.python-version }}
        uses: actions/setup-python@v4
        with:
          python-version: ${{ matrix.python-version }}

      # - name: Python Poetry Action
      #   uses: abatilo/actions-poetry@v2.1.3

      - name: Cache pip
        uses: actions/cache@v3
        with:
          # This path is specific to Ubuntu
          path: ~/.cache/pip
          # Look to see if there is a cache hit for the corresponding requirements file
          key: ${{ runner.os }}-pip-${{ hashFiles('requirements.txt') }}
          restore-keys: |
            ${{ runner.os }}-pip-
            ${{ runner.os }}-

      - name: Set Env
        run: |
          echo "PYTEST_ADDOPTS=--random-order" >> $GITHUB_ENV
          echo "DEBIAN_FRONTEND=noninteractive" >> $GITHUB_ENV
          echo "AMBERHOME=$PWD/acpype/amber_linux" >> $GITHUB_ENV
          echo "$PWD/acpype/amber_linux/bin" >> $GITHUB_PATH

      - name: Install dependencies
        run: |
          sudo apt-get update
          sudo apt-get install -y --no-install-recommends tzdata libarpack++2-dev

      - name: Install OpenBabel
        run: |
          sudo apt-get install --no-install-recommends -y openbabel

      - name: Poetry install dependencies
        run: |
          pip3 install poetry
          # poetry add openbabel-wheel
          poetry run pip3 install openbabel-wheel
          poetry install
          which obabel
          ldd $(which obabel)
          obabel -:"cccc" -o pdb
          which antechamber
          ldd /home/runner/work/acpype/acpype/acpype/amber_linux/bin/wrapped_progs/antechamber
          antechamber -h

      - name: Lint with flake8
        run: poetry run flake8 -v --count

      - name: Check format with black
        run: poetry run black --diff --check .

      - name: Run isort
        run: poetry run isort . --check-only --profile black

      - name: Test with PyTest
        run: |
          poetry run pytest --color=yes --cov=acpype --cov=tests --cov-report=xml

      - name: Upload coverage to Codecov
        if: matrix.python-version == 3.7
        uses: codecov/codecov-action@v3
        with:
          fail_ci_if_error: false

  release:
    needs: check-test
    runs-on: ubuntu-20.04
    steps:
      - name: Get current date
        id: vdate
        run: echo "adate=$(date +'%Y.%-m.%-d')" >> $GITHUB_OUTPUT

      - name: Create tag
        # will only create a new release if the commit message is 'new_release' to master branch
        if: github.ref == 'refs/heads/master' && contains(github.event.head_commit.message, 'new_tag')
        uses: actions/github-script@v6
        with:
          # github-token: ${{ github.token }} # optional
          script: |
            github.git.createRef({
            owner: context.repo.owner,
            repo: context.repo.repo,
            ref: "refs/tags/${{ steps.vdate.outputs.adate }}",
            sha: context.sha
            })

      - name: Create Release
        # will only create a new release if the commit message is 'new_release' to master branch
        if: github.ref == 'refs/heads/master' && contains(github.event.head_commit.message, 'new_release')
        id: create_release
        # uses: elgohr/Github-Release-Action@v5
        uses: softprops/action-gh-release@v1
        # uses: actions/create-release@v1
        env:
          # This token is provided by Actions, you do not need to create your own token
          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
        with:
          # title: ${{ steps.date.outputs.date }}
          tag_name: ${{ steps.vdate.outputs.adate }}
          # release_name: Release ${{ steps.vdate.outputs.adate }}
          name: Release ${{ steps.vdate.outputs.adate }}
          draft: false
          prerelease: false