Open Chemistry: RESTful Web APIs, JSON, NWChem and the Modern Web Application

摘要

An end-to-end platform for chemical science research has been developed thatintegrates data from computational and experimental approaches through a modernweb-based interface. The platform offers a highly interactive visualization andanalytics environment that functions well on mobile, laptop and desktopdevices. It offers pragmatic solutions to ensure that large and complex datasets are more accessible. Existing desktop applications/frameworks wereextended to integrate with high-performance computing (HPC) resources, andoffer command-line tools to automate interaction---connecting distributed teamsto this software platform on their own terms. The platform was developedopenly, and all source code hosted on the GitHub platform with automateddeployment possible using Ansible coupled with standard Ubuntu-based machineimages deployed to cloud machines. The platform is designed to enable teams to reap the benefits of theconnected web---going beyond what conventional search and analytics platformsoffer in this area. It also has the goal of offering federated instances, thatcan be customized to the sites/research performed. Data gets stored using JSON,extending upon previous approaches using XML, building structures that supportcomputational chemistry calculations. These structures were developed to makeit easy to process data across different languages, and send data to aJavaScript web client.