When you hear the word “sustainable”, what comes to mind? The environment; recycling; longevity of a product or place; maybe even the color green? Software probably isn’t your first thought. Here at MolSSI, however, sustainable software is an ongoing discussion among our staff. When we say “sustainable”, we mean a solution that can solve the problems of today while keeping an eye on the future, and how software will be needed to solve problems we are not yet aware of.
Professor Shantenu Jha is an Associate Professor of Computer Engineering at Rutgers and a PI here at the MolSSI. His research focuses on the intersection of high-performance and distributed computing, computational & data enabled science, and cyberinfrastructure. Prof. Jha sees computing as creating comprehensive and long-term solutions for large and complex problems. “Once we decide the problems we want to create software for, we want to make sure it is quality, has the community’s confidence, and is sustainable,” shared Prof. Jha.
“Sustainable software produces better science.” If today’s problems are solved by solutions that are only good for today–or perhaps just the immediate future–are they really solved? If the software itself, which is necessary for calculations and computing, becomes obsolete because of its engineering, was it ever truly viable? MolSSI scientists and engineers across all disciplines and industries consider these questions as they work to develop solutions. “It may take a lot of time to write the initial and good software,” Prof. Jha said, “but that pays off many times over, over a period of time. Better designed software is sustainable software.”
Why is MolSSI the nexus for sustainable software? “We have an amazing set of people who have come together to work at this interface of computing and molecular science,” explained Prof. Jha. More than just strong educational backgrounds and diverse research emphases, MolSSI’s PIs and software developers relish the intellectual challenges and joys of discovery. As a team, they tackle complexities & roadblocks, and then celebrate their successes. A community of great minds & multiple perspectives means MolSSI can conquer any challenge.
The community of software engineers, computer scientists, and computational molecular scientists must trust the process and trust the end product. “Once we decide the problems we want to create software for, we want to make sure it is quality, and has the community’s confidence,” said Prof. Jha. Naturally, this results in an impetus towards rigor within the engineering process directly responsible for producing software. Without this process in place, an established standard will not be accepted. However, therein lies the need for widespread community buy-in and input. Without widespread community support, individual scientists cannot focus on important work and standards that benefit the larger community.
For some, the idea of tackling software sustainability within a large and intricate community can be overwhelming. However, Prof. Jha draws confidence, support, and motivation from the MolSSI team. He emphasized, “The whole is greater than the sum of the parts. Collectively, we have put together a great team that is covering everything that MolSSI needs to succeed, which none of us could do on our own.”