Testing and validation

Default local suite

python -m pip install -e ".[test]"
python -m pytest

The default marker expression excludes molecular and remote tests. It is safe for a local laptop and exercises symbolic algebra, generated kernels on synthetic tensors, solver contracts, projection contracts, repository layout, and compact result fixtures.

Molecular suite

Molecular integral generation, CASSCF, QPCCSD/PAV calculations, and plot-producing runs must execute on Medora, Talon, or an authorized remote desktop—not on the laptop and not on NDSU systems.

python -m pip install -e ".[molecular,test]"
python -m pytest -m "molecular and remote"

The checked-in one-geometry N2 record is a regression anchor. Updating it requires a new approved-host calculation with input/result hashes and numerical certification; a local test failure is not a reason to replace it.

Repository contract

python scripts/validate_repository.py
python scripts/check_repository_blobs.py --limit-mib 50

The first command validates the canonical method hierarchy, CLI entry point, JSON package-data declaration, archive guards, and excluded-plan provenance. The second checks candidate worktree files and reachable Git blobs; CI applies a 50 MiB limit.

Distribution contract

python -m build
python scripts/validate_clean_install.py dist/autogen_wick-*.whl

The validator installs the wheel in a temporary environment, changes outside the source checkout, imports all public method packages, verifies the qpccsd console script, and loads both QPCCSD canonical-term JSON resources. This catches dependencies on repository root paths that editable installs can hide.