TESTING_QUICKSTART.md

PyMultiWFN Testing Quickstart

Setup (One-time)

uv sync --group dev

Run Tests

# All tests
uv run pytest

# Unit tests only
uv run pytest -m unit

# Integration tests only
uv run pytest -m integration

# With coverage
uv run pytest --cov=pymultiwfn --cov-report=html
open htmlcov/index.html

Write Tests

import pytest
from pymultiwfn.core.data import Atom

@pytest.mark.unit
class TestAtom:
    def test_creation(self):
        atom = Atom(element="H", index=1, x=0.0, y=0.0, z=0.0, charge=1.0)
        assert atom.element == "H"

    def test_with_fixture(self, sample_atom):
        # Uses fixture from conftest.py
        assert sample_atom.index == 1

Available Fixtures

• sample_atom - Single hydrogen atom
• sample_atoms - Water molecule atoms (H2O)
• sample_wavefunction - Minimal wavefunction object
• test_data_dir - Path to test data directory
• temp_output_dir - Temporary directory for outputs
• numpy_rng - Seeded random number generator

Markers

@pytest.mark.unit          # Fast, isolated tests
@pytest.mark.integration   # Integration tests
@pytest.mark.slow          # Slow tests (skip with -m "not slow")
@pytest.mark.requires_data # Needs test data files

Test Data Structure

tests/test_data/
├── wfn/     # WFN format files
├── fchk/    # Gaussian FCHK files
└── molden/  # Molden format files

Common Commands

# List all tests
uv run pytest --collect-only

# Run specific test
uv run pytest tests/unit/test_core_data.py::TestAtom::test_creation

# Verbose with local variables
uv run pytest -v --showlocals

# Stop on first failure
uv run pytest -x

# Run with debugger on failure
uv run pytest --pdb

See Also

• Full documentation: tests/README.md
• Setup summary: tests/SETUP_SUMMARY.md