Testing and CI

To maintain the high quality required for OpenSSF Best Practices, synth-nmr enforces strict testing, linting, and type-checking requirements.

Automated Test Suite

We use pytest for all unit and integration tests. Tests are located in the tests/ directory.

To run the entire test suite:

pytest

To run a specific test file:

pytest tests/test_relaxation.py

Coverage Requirements

We aim to maintain >95% code coverage. When contributing new features, you must include corresponding tests. To check coverage locally:

pytest --cov=synth_nmr --cov-report=term-missing

Linting and Formatting

We use ruff for extremely fast linting and black for deterministic code formatting.

Format Code:
```
black .
```
Lint Code:
```
ruff check .
```

Static Type Checking

We use mypy to enforce strict static typing across the entire codebase. This prevents an entire class of runtime errors before they happen.

To run type checking:

mypy .

If mypy raises an issue, you must correct the type annotations before your pull request can be merged.

Continuous Integration (CI)

All of the above checks are run automatically on GitHub Actions for every pull request and push to the master branch. A PR cannot be merged if any of the CI pipelines fail.