Unit Tests#

MolSysMT uses pytest for automated test execution across all modules, forms, and calculation engines.

1. Running Tests#

Run the test suite from the repository root:

# Run the complete test suite
pytest

# Run tests in a specific module
pytest tests/structure/test_get_distances.py

# Run tests matching an expression
pytest -k "test_convert"

# Run tests in parallel across multiple CPU cores
pytest -n auto

# Stop immediately upon the first failure
pytest -x

2. Test Organization and Conventions#

  • Mirrored Paths: Tests live in tests/ mirroring the package structure (e.g. tests for molsysmt/structure/get_distances.py reside in tests/structure/test_get_distances.py).

  • File Naming: All test files must be prefixed with test_*.py.

  • Parametrization: Use @pytest.mark.parametrize to test operations across multiple supported forms and syntaxes.

  • Bundled Demo Systems: Rely on demo datasets from molsysmt.systems for deterministic, lightweight, and fast testing rather than generating heavy synthetic systems.

  • Doctest Validation: Doctests in docstrings are verified automatically via pytest --doctest-modules molsysmt.