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: Do static analysis and run 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: ${{ env.pythonLocation }}-${{ runner.OS  }}-pip-cache-${{ hashFiles('setup.py') }}}}}}


    - name: Install dependencies
      run: |
        pip install -r tests/static_analysis_requirements.txt
        pip install .


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


    - name: Static analysis with ruff
      run: |
        ruff check .


    - 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 .


    - name: Static analysis with mypy
      run: |
        mypy tests/ example/ src/



  testsuite:
    runs-on: ubuntu-latest
    needs: analysis
    strategy:
      matrix:
        python-version: ["3.10", "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: Restore pip Cache
      id: restore-pip-cache
      uses: actions/cache/restore@v4
      with:
        path: ${{ env.pythonLocation }}
        key: ${{ env.pythonLocation }}-${{ runner.OS  }}-pip-cache-${{ hashFiles('setup.py') }}}}

    - name: Install pip
      if: steps.restore-pip-cache.outputs.cache-hit != 'true'
      run: python -m pip install --upgrade pip
    
    - name: Save pip Cache
      if: steps.restore-pip-cache.outputs.cache-hit != 'true'
      id: save-pip-cache
      uses: actions/cache/save@v4
      with: 
        path: ${{ env.pythonLocation }}
        key: ${{ steps.restore-pip-cache.outputs.cache-primary-key }}

    - name: Restore quemb Cache
      id: restore-quemb-cache
      uses: actions/cache/restore@v4
      with:
        path: ${{ env.pythonLocation }}
        key: ${{ env.pythonLocation }}-${{ runner.OS  }}-quemb-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('tests/test_requirements.txt') }}}}

    - name: Install quemb
      if: steps.restore-quemb-cache.outputs.cache-hit != 'true'
      run: |
        pip install -r tests/test_requirements.txt
        pip install .

    - name: Save quemb Cache
      if: steps.restore-quemb-cache.outputs.cache-hit != 'true'
      id: save-quemb-cache
      uses: actions/cache/save@v4
      with: 
        path: ${{ env.pythonLocation }}
        key: ${{ steps.restore-quemb-cache.outputs.cache-primary-key }}
    
    - name: Restore block2 Cache
      id: restore-block2-cache
      uses: actions/cache/restore@v4
      with:
        path: ${{ env.pythonLocation }}
        key: ${{ env.pythonLocation }}-${{ runner.OS }}-block2-cache-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}-${{ hashFiles('test_requirements.txt')}}}}

    - name: Install block2
      if: steps.restore-block2-cache.outputs.cache-hit != 'true'
      run: |
        pip install git+https://github.com/pyscf/dmrgscf
        pip install block2 --extra-index-url=https://block-hczhai.github.io/block2-preview/pypi/
        PYSCFHOME=$(pip show pyscf-dmrgscf | grep 'Location' | tr ' ' '\n' | tail -n 1)
        cp src/quemb/shared/external/dmrgscf_settings.py ${PYSCFHOME}/pyscf/dmrgscf/settings.py
        chmod +x ${PYSCFHOME}/pyscf/dmrgscf/nevpt_mpi.py

    - name: Save block2 Cache
      if: steps.restore-block2-cache.outputs.cache-hit != 'true'
      id: save-block2-cache
      uses: actions/cache/save@v4
      with: 
        path: ${{ env.pythonLocation }}
        key: ${{ steps.restore-block2-cache.outputs.cache-primary-key }}

    - name: Test with pytest
      run: |
        pip install .
        cd tests
        QUEMB_SKIP_EXPENSIVE_TESTS=true pytest --durations=0 --durations-min=1.0 --doctest-modules --junitxml=junit/quemb-test-results_${{ matrix.python-version }}.xml
        # If --duration=0, pytest reports all tests that took longer than what was given with durations-min=[time in seconds]

    - 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