ci.yaml

name: CI

on:
  push:
    branches:
      - "main"
      - "master"
  pull_request:
    branches:
      - "main"
      - "master"

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

jobs:
  test:
    name: ${{ matrix.os }}, 🐍=${{ matrix.python-version }}, OpenEye=${{ matrix.openeye }}
    runs-on: ${{ matrix.os }}
    strategy:
      fail-fast: false
      matrix:
        os: [macOS-latest, ubuntu-latest]
        openeye: ["false"]
        python-version: ["3.8", "3.9", "3.10"]

    steps:
    - uses: actions/checkout@v2

    - uses: conda-incubator/setup-miniconda@v2
      with:
        python-version: ${{ matrix.python-version }}
        activate-environment: test
        mamba-version: "*"
        channels: conda-forge,defaults
        channel-priority: true
        environment-file: devtools/conda-envs/test_env_rdk.yaml
        auto-activate-base: false

    - name: Additional info about the build
      shell: bash
      run: |
        uname -a
        df -h
        ulimit -a

    - name: Environment Information
      run: |
        conda info
        conda list

    - name: Install package
      run: |
        python setup.py develop --no-deps

    - name: Run tests
      run: |
        py.test -vv -s --nbval-lax --cov=chemper/ --cov-report=xml chemper/tests/ 

    - name: Codecov
      uses: codecov/codecov-action@v3
      with:
        file: ./coverage.xml
        fail_ci_if_error: false