Marcus D. Hanwell

Marcus D. Hanwell, Amitha Perera, Wes Turner et al.

Sustainable software ecosystems are difficult to build, and require concerted effort, community norms and collaborations. In science it is especially important to establish communities in which faculty, staff, students and open-source professionals work together and treat software as a first-class product of scientific investigation-just as mathematics is treated in the physical sciences. Kitware has a rich history of establishing collaborative projects in the science, engineering and medical research fields, and continues to work on improving that model as new technologies and approaches become available. This approach closely follows and is enhanced by the movement towards practicing open, reproducible research in the sciences where data, source code, methodology and approach are all available so that complex experiments can be independently reproduced and verified.

Marcus D. Hanwell, Wibe A. de Jong, Christopher J. Harris

An end-to-end platform for chemical science research has been developed that integrates data from computational and experimental approaches through a modern web-based interface. The platform offers a highly interactive visualization and analytics environment that functions well on mobile, laptop and desktop devices. It offers pragmatic solutions to ensure that large and complex data sets are more accessible. Existing desktop applications/frameworks were extended to integrate with high-performance computing (HPC) resources, and offer command-line tools to automate interaction---connecting distributed teams to this software platform on their own terms. The platform was developed openly, and all source code hosted on the GitHub platform with automated deployment possible using Ansible coupled with standard Ubuntu-based machine images deployed to cloud machines. The platform is designed to enable teams to reap the benefits of the connected web---going beyond what conventional search and analytics platforms offer in this area. It also has the goal of offering federated instances, that can be customized to the sites/research performed. Data gets stored using JSON, extending upon previous approaches using XML, building structures that support computational chemistry calculations. These structures were developed to make it easy to process data across different languages, and send data to a JavaScript web client.

Marcus D. Hanwell, Patrick O'Leary, Bob O'Bara

The development of scientific software is often a partnership between domain scientists and scientific software engineers. It is especially important to embrace these collaborations when developing advanced scientific software, where sustainability, reproducibility, and extensibility are important. In the ideal case, as discussed in this manuscript, this brings together teams composed of the world's foremost scientific experts in a given field with seasoned software developers experienced in forming highly collaborative teams working on software to further scientific research.