tests

PyMultiWFN Test Suite

This directory contains the test suite for PyMultiWFN.

Directory Structure

tests/
├── __init__.py                 # Test package marker
├── conftest.py                 # Shared pytest fixtures
├── README.md                   # This file
├── unit/                       # Unit tests (fast, isolated)
│   ├── test_core_data.py      # Tests for data structures
│   ├── test_io_loader.py      # Tests for file loading
│   └── ...
├── integration/                # Integration tests
│   └── test_file_loading.py   # End-to-end file loading tests
└── test_data/                  # Test data files
    ├── wfn/                    # WFN format files
    ├── fchk/                   # Gaussian fchk files
    └── molden/                 # Molden format files

Running Tests

Run all tests:

uv run pytest

Run only unit tests:

uv run pytest -m unit

Run only integration tests:

uv run pytest -m integration

Run tests with coverage:

uv run pytest --cov=pymultiwfn --cov-report=html

Run a specific test file:

uv run pytest tests/unit/test_core_data.py

Run a specific test:

uv run pytest tests/unit/test_core_data.py::TestAtom::test_atom_creation

Skip slow tests:

uv run pytest -m "not slow"

Test Markers

Tests are categorized using pytest markers:

• @pytest.mark.unit: Fast, isolated unit tests
• @pytest.mark.integration: Integration tests
• @pytest.mark.slow: Slow-running tests
• @pytest.mark.requires_data: Tests that require test data files

Writing Tests

Example Unit Test:

import pytest
from pymultiwfn.core.data import Atom

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

Example Test Using Fixtures:

def test_with_fixture(sample_atom):
    """Test using the sample_atom fixture from conftest.py"""
    assert sample_atom.index == 1

Fixtures

Shared fixtures are defined in conftest.py:

• sample_atom: A single hydrogen atom
• sample_atoms: List of atoms (H2O molecule)
• sample_wavefunction: Minimal wavefunction object
• test_data_dir: Path to test data directory
• temp_output_dir: Temporary directory for test outputs
• numpy_rng: Seeded random number generator

Test Data

Test data files should be placed in the test_data/ subdirectories:

• Use small, minimal examples
• Document the source of test data
• Compress large files
• Don't commit proprietary data

CI/CD

Tests are run automatically on:

• Pull requests
• Main branch commits
• Release tags