quemb_unittest.yml

# Author(s): Minsik Cho, Shaun Weatherly
# Based on: https://docs.github.com/en/actions/use-cases-and-examples/building-and-testing/building-and-testing-python

name: Run Unit Tests for quemb

on:
  push:
    branches: [ "main" ]
  pull_request:
    branches: [ "main" ]

permissions:
  contents: read

jobs:
  analysis:
    runs-on: ubuntu-latest
    strategy:
      matrix:
        python-version: ["3.12"]


    steps:
    - uses: actions/checkout@v4


    - name: Check trailing whitespace
      # Idea taken from https://peter.eisentraut.org/blog/2014/11/04/checking-whitespace-with-git
      # Windows uses different new line convention, thats why we exclude docs/make.bat
      run: |
        git diff-tree --check $(git hash-object -t tree /dev/null)  HEAD -- '(exclude)docs/make.bat'


    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v5
      with:
        python-version: ${{ matrix.python-version }}

    - name: Prepare pip
      run: |
        python -m pip install --upgrade pip

    - uses: actions/cache@v4
      with:
        path: ${{ env.pythonLocation }}
        key: ${{ env.pythonLocation }}-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}


    - name: Install dependencies
      run: |
        pip install --upgrade --upgrade-strategy eager ruff pylint mypy scipy-stubs
        pip install .


    - name: Check formatting
      run: |
        ruff format --diff


    - name: Static analysis with ruff
      # for the moment we want to report always report success
      run: |
        ruff check . || true


    - name: Static analysis with pylint
      # ruff does nearly everything that we want from pylint
      # except for detecting unresolved imports
      # TODO: if they add it to ruff as well https://github.com/astral-sh/ruff/issues/9103
      #   remove pylint.
      run: |
        pylint --disable=all --enable=E0401,R0401,E0611 . || true    # for the moment we want to report always report success


    - name: Static analysis with mypy
      run: |
        mypy tests/ example/ src/ || true    # for the moment we want to report always report success



  build:
    runs-on: ubuntu-latest
    needs: analysis
    strategy:
      matrix:
        python-version: ["3.9", "3.12"]

    steps:
    - uses: actions/checkout@v4

    - name: Set up Python ${{ matrix.python-version }}
      uses: actions/setup-python@v5
      with:
        python-version: ${{ matrix.python-version }}

    - name: Prepare pip
      run: |
        python -m pip install --upgrade pip


    - uses: actions/cache@v4
      with:
        path: ${{ env.pythonLocation }}
        key: ${{ env.pythonLocation }}-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}


    - name: Install dependencies
      run: |
        pip install --upgrade --upgrade-strategy eager pytest
        if [ -f requirements.txt ]; then pip install --upgrade --upgrade-strategy eager -r requirements.txt; fi
        pip install git+https://github.com/pyscf/dmrgscf
        PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1)
        wget https://raw.githubusercontent.com/pyscf/dmrgscf/master/pyscf/dmrgscf/settings.py.example
        mv settings.py.example ${PYSCFHOME}/pyscf/dmrgscf/settings.py
        pip install .
        echo ${{ github.workspace }} > $(python -c "from distutils.sysconfig import get_python_lib; print(get_python_lib())")/quemb.pth


    - name: Test with pytest
      run: |
        cd tests
        QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml


    - name: Upload pytest junit results
      uses: actions/upload-artifact@v4
      with:
        name: quemb-test-results_${{ matrix.python-version }}
        path: tests/junit/quemb-test-results_${{ matrix.python-version }}.xml