GROMACS

Complete functioning sample scripts serve as documentation by example. In addition to their possible "cook book" utility, they illustrate the idioms of the user interface, the scope of functionality, and use cases of note.

They should be tested.

Task: Small samples of script in documentation strings should be tested with a utility such as doctest

Task: Complete sample scripts should be viewable and tested. The scripts should be discoverable, so a home needs to be found and hyperlinks added somewhere. Sample input also needs a home, and automated testing should occur regularly (perhaps once per patch release).