As a part of their research, Jonathan Essex’s Research Group developed ProtoMS, a biomolecular simulation software that allows the simple development of methods for the calculation of relative protein/ligand binding free energies. The Software Sustainability Institute worked with them as part of an Open Call project to develop a test strategy and Python test suite, and to verify the operation of the ProtoMS software as an overall product. The great news is that the latest release now includes the test suite and has already found some interesting issues which have been resolved.
A firm and stable unit test suite is crucial for ongoing development in large projects. Writing unit tests adds value to a project while reducing the cost of code changes. With our aim to explore the software for its accessibility and usability and how to adopt a decentralised approach that can reduce strain on further development, we examined each unit of the ProtoMS Python code…Continue Reading