Fixes for DMRG test suite and related bugs. #669
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| # 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 |