SimDE Statement of Need

SimDE Motivation provided some background on developing and working with modular software and the importance of community standards. The NWChemEx community has developed a number of software products to serve as the infrastructure base for developing high-performance computational chemistry software. Given that said infrastructure is new to the broader community, it is no surprise that the community has yet to develop standards around it. SimDE rectifies this problem, by providing a software development kit for writing plugins within the NWChemEx ecosystem. The specific needs addressed by SimDE are detailed on this page.

Enforcement of Interoperability Standards

The end goal of modular scientific software should be reusability. Reusability is greatly enhanced by also striving for interoperability, i.e.,the idea that two components providing the same feature can be swapped and the code will “just work”. Community standards for data structures and APIs are essential to interoperability efforts, and we need tools to help enforce these standards.

The establishment of community standards is beyond our scope. Rather we assume such standards already exist and focus one enforcing these standards within PluginPlay. In PluginPlay standardized interfaces are enforced by writing property types. Thus we have a need to develop infrastructure for writing computational chemistry property types (think type traits, for example) and to a need to use this infrastructure to produce property types for quantities of interest in computational chemistry.

Property Type Hosting

PluginPlay strives to make writing property types as easy as possible. Even if property types are easy to write, best practice is to avoid having the community need to write the same property type multiple times. To this end, we need a centralized place for hosting already developed property types. Having a centralized repo also makes it easier for developers to check if a property type has already been standardized.

NWChemEx Community Software Development Kit

The NWChemEx software stack is modular, and layered, in order to promote reuse by other projects. While useful from the perspective of reuse, this complicates development because developers need to wrangle together several components before they can begin development. The traditional solution to this problem is to provide developers a software development kit. After installing the software development kit, developers are ready to develop, i.e., no need to install the pieces individually.

Developer Tutorials for Writing Plugins/Modules

PluginPlay is designed to be domain agnostic. Thus we limited PluginPlay’s tutorials to fundamental science concepts in order to appeal to wide set of potential users. That said, we also realize that many developers may prefer domain-specific tutorials as they provide less of a cognitive leap from tutorial to practice. SimDE is the first place in the NWChemEx Community stack which assumes PluginPlay is being used and that the application is computational chemistry. SimDE is thus a logical home for tutorials on developing plugins/modules which leverage computational chemistry concepts.