Testing

The MDAKit Registry requires that minimal regression tests are present. These tests are not just useful for when you make changes to your code, but also when any package dependencies (e.g. MDAnalysis, NumPy, and Python) change. Additionally, tests inform the users of your packages that the code performs at least the way you say it should and give them confidence that it can be used.

Basic tests can be written with a variety of packages, such as pytest (the default choice for MDAnalysis organization projects) or unittest.

Further improvements to your testing procedure may include automatically running the tests on pushing to your remote repositories, often referred to as continuous integration (CI). CI can be set up using repository pipeline tools, such as GitHub Actions.

When submitting an MDAKit to the registry, you’ll include the instructions for running the tests in the required metadata.yaml file under run_tests - see the metadata.yaml documentation for more.