CTGoMartini-tests

This repository contains test cases for the CTGoMartini package.

Project Structure

The test suite is organized into the following categories:

API Tests (tests/api/)

These tests validate the core API functionality of CTGoMartini:

• Classic Martini Tests: Verify the implementation of the standard Martini force field by comparing OpenMM and GROMACS simulation results for energy and forces.
• Multiple Basin Go-Martini Tests: Test the multiple basin potential implementation that allows simulation of conformational changes between different states.
• Contacts Tests: Validate contact map implementations.
• Energy Item Comparison: Compare energy terms between different implementations.

Functional Tests (tests/func/)

These tests focus on specific functional components:

• WriteItp Tests: Verify the generation of GROMACS topology (.itp) files.
• ConvertLongShortElasticBonds Tests: Test the conversion between different elastic network representations.

Run Tests (tests/run/)

These tests validate the execution of simulation workflows:

• GenMBItp Tests: Test the generation of multiple basin topology files.
• RunMBGoMartini Tests: Verify the execution of Multiple Basin Go-Martini simulations.

Data Directory

The tests/data/ directory contains reference data for various test cases, organized by test category.

Running Tests

To run all tests:

python -m tests.tests

This will execute the pytest suite on all test files in the project.

To run specific test categories:

python -m pytest tests/api/  # Run only API tests
python -m pytest tests/func/  # Run only functional tests
python -m pytest tests/run/   # Run only run tests

Requirements

The test suite requires:

• Python 3.12
• CTGoMartini
• pytest