CI.yml

name: CI

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

jobs:
  build:
    defaults:
      run:
        shell: bash -l {0}
    strategy:
      fail-fast: false
      matrix:
        cfg:
          - conda-env: psi
            python-version: 3.7
            label: Psi4-release
            runs-on: ubuntu-latest

          - conda-env: psi-nightly
            python-version: "3.10"
            label: Psi4-nightly
            runs-on: ubuntu-latest

          - conda-env: torchani
            python-version: 3.8
            label: ANI
            runs-on: ubuntu-latest

          - conda-env: openmm
            python-version: 3.8
            label: OpenMM
            runs-on: ubuntu-latest

          - conda-env: xtb
            python-version: "3.10"
            label: xTB
            runs-on: ubuntu-latest

          - conda-env: qcore
            python-version: 3.7
            label: QCore
            runs-on: ubuntu-latest

          - conda-env: nwchem
            python-version: 3.8
            label: NWChem
            runs-on: ubuntu-20.04
            # formerly NWChem v6.6 with python-version: 3.6 & runs-on: ubuntu-16.04 but ubuntu env retired by GH Sep 2021

          - conda-env: mrchem
            python-version: 3.8
            label: MRChem
            runs-on: ubuntu-latest

          - conda-env: adcc
            python-version: 3.8
            label: ADCC
            runs-on: ubuntu-latest

          - conda-env: opt-disp
            python-version: 3.8
            label: optimization-dispersion
            runs-on: ubuntu-latest

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

    steps:
    - uses: actions/checkout@v2
      with:
        fetch-depth: 0

    - name: Create Environment
      uses: conda-incubator/setup-miniconda@v2
      with:
        activate-environment: test
        environment-file: devtools/conda-envs/${{ matrix.cfg.conda-env }}.yaml
        python-version: ${{ matrix.cfg.python-version }}
        auto-activate-base: false

    - name: Special Config - NWChem
      if: "(matrix.cfg.label == 'NWChem')"
      run: |
        sudo apt-get -y install nwchem

    - name: Special Config - QCore
      if: "(matrix.cfg.label == 'QCore')"
      run: |
        qcore --accept-license

    - name: Special Config - QCEngine Dep
      if: "(matrix.cfg.label == 'Psi4-nightly') || (matrix.cfg.label == 'ADCC') || (matrix.cfg.label == 'optimization-dispersion')"
      run: |
        conda remove qcengine --force

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

    - name: Install QCEngine
      run: |
        python -m pip install . --no-deps

    - name: QCEngineRecords
      run: |
        qcengine info
        export QCER_VER=`python -c "import qcengine.testing; print(qcengine.testing.QCENGINE_RECORDS_COMMIT)"`
        pip install git+https://github.com/MolSSI/QCEngineRecords.git@${QCER_VER}#egg=qcenginerecords
        python -c "import qcengine; print(qcengine.config.global_repr())"

    - name: PyTest
      run: |
        pytest -rws -v --cov=qcengine --color=yes --cov-report=xml qcengine/

    - name: CodeCov
      uses: codecov/codecov-action@v1

  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@v2

    - name: Create Environment
      uses: conda-incubator/setup-miniconda@v2
      with:
        activate-environment: test
        environment-file: devtools/conda-envs/${{ matrix.cfg.conda-env }}.yaml
        python-version: ${{ matrix.cfg.python-version }}
        auto-activate-base: false

    - name: Environment Information
      run: |
        conda info
        conda 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 == 'MolSSI/QCEngine' && ( startsWith( github.ref, 'refs/tags/' ) || github.ref == 'refs/heads/master' )
      with:
        branch: gh-pages
        folder: docs/build/html