CI_build.yml

name: CI Build

on:
  push:
  pull_request:
    types: [opened, reopened]
  workflow_dispatch:
    inputs:
      tag:
        description: Tag for manually running CI Build workflow
        required: False
        default: ''

jobs:

  first_check:
    name: first code check / python-3.8 / ubuntu-latest
    runs-on: ubuntu-latest
    steps:
      - uses: actions/checkout@v4
      - name: Set up Python 3.9
        uses: actions/setup-python@v5
        with:
          python-version: 3.9
      - name: Python info
        run: |
          which python
          python --version
      - name: Build package and create dev environment
        run: |
          python -m pip install --upgrade pip
          pip install -e .[dev]
      - name: Show pip list
        run: |
          pip list
      - name: Test with coverage
        run: |
          pytest --cov --cov-report term --cov-report xml --junitxml=xunit-result.xml
      - name: Correct coverage paths
        run: sed -i "s+$PWD/++g" coverage.xml
      - name: Check style against standards using prospector
        shell: bash -l {0}
        run: prospector -o grouped -o pylint:pylint-report.txt
      - name: Check whether import statements are used consistently
        run: isort . --check-only --diff

  build_pypi:
    name: Test pypi build
    runs-on: ubuntu-latest
    needs: first_check
    steps:
      - uses: actions/checkout@v4
      - name: Set up Python 3.9
        uses: actions/setup-python@v5
        with:
          python-version: 3.9
      - name: Python info
        run: |
          which python
          python --version
      - name: Install dependencies
        run: |
          python -m pip install --upgrade pip
      - name: Build package
        run: |
          pip install wheel twine
          python setup.py sdist bdist_wheel
      - name: Test package
        run: |
          python -m twine check dist/*
      - name: Show pip list
        run: |
          pip list
      - name: Install development dependencies
        run: |
          pip install -e .[dev]
      - name: Show pip list again
        run: |
          pip list
      - name: Run tests
        run: |
          pytest
      - name: Show environment variables
        shell: bash -l {0}
        run: |
          env | sort

  test_dev:
    name: test dev environment / python-${{ matrix.python-version }} / ${{ matrix.os }}
    runs-on: ${{ matrix.os }}
    needs: first_check
    strategy:
      fail-fast: false
      matrix:
        os: ['ubuntu-latest', 'macos-latest', 'windows-latest']
        python-version: ['3.8', '3.9', '3.10', '3.11']
        exclude:
          - os: ubuntu-latest
            python-version: 3.9 
    steps:
      - uses: actions/checkout@v2
        with:
          fetch-depth: "0"
      - name: Create conda environment
        uses: conda-incubator/setup-miniconda@v3
        with:
          auto-update-conda: true
          python-version: ${{ matrix.python-version }}
      - name: Show conda config
        shell: bash -l {0}
        run: |
          conda info
          conda list
          conda config --show-sources
          conda config --show
          conda env list
      - name: Python info
        shell: bash -l {0}
        run: |
          which python
          python --version
      - name: Show environment variables
        shell: bash -l {0}
        run: |
          env | sort
      - name: Install conda dependencies
        shell: bash -l {0}
        run: |
          conda install -c conda-forge rdkit
      - name: Install dev dependencies
        shell: bash -l {0}
        run: |
          python -m pip install --upgrade pip
          pip install -e .[dev]
      - name: Show pip list
        shell: bash -l {0}
        run: pip list
      - name: Run tests
        shell: bash -l {0}
        run: pytest