continuous_integration.yml

name: Continuous Integration

on:
  push:
    branches:
      - master
  pull_request:
    branches:
      - master

jobs:
  build-linux:
    runs-on: ubuntu-latest
    steps:
    - uses: actions/checkout@v2
    - name: Set up Python 3.8
      uses: actions/setup-python@v2
      with:
        python-version: 3.8
    - name: Add conda to system path
      run: |
        # $CONDA is an environment variable pointing to the root of the miniconda directory
        echo $CONDA/bin >> $GITHUB_PATH
    - name: Install dependencies
      shell: bash -l {0}
      run: |
        conda install python=3.8
        conda install numpy
        conda install -c conda-forge gpy
        conda install pytorch
        conda install pandas
        conda install -c conda-forge cclib
        conda install -c conda-forge hyperopt
        conda install -c conda-forge scikit-learn
        pip install -e .
    - name: Test with pytest
      run: |
        conda install pytest
        pytest

  release_sphinx:
    #needs: [build]
    defaults:
      run:
        shell: bash -l {0}
    strategy:
      fail-fast: false
      matrix:
        cfg:
          - conda-env: docs-cf
            python-version: 3.8
            label: Sphinx
            runs-on: ubuntu-latest

    name: "🐍 ${{ matrix.cfg.python-version }} • ${{ matrix.cfg.label }}"
    runs-on: ${{ matrix.cfg.runs-on }}

    steps:
    - uses: actions/checkout@v3

    - name: Create Environment
      uses: conda-incubator/setup-miniconda@v2
      with:
        activate-environment: test
        environment-file: docs/requirements.yml
        python-version: ${{ matrix.cfg.python-version }}
        auto-activate-base: false
        miniforge-variant: Mambaforge
        miniforge-version: latest
        use-mamba: true
        add-pip-as-python-dependency: true
        channels: conda-forge

    - name: Environment Information
      run: |
        mamba info
        mamba list --show-channel-urls

    - name: Build Documentation
      run: |
        python -m pip install . --no-deps
        cd docs
        make html

    - name: GitHub Pages Deploy
      uses: JamesIves/github-pages-deploy-action@4.1.1
      if: github.event_name == 'push' && github.repository == 'CCQC/PES-Learn' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/master' )
      with:
        branch: gh-pages
        folder: docs/build/html