VLab: Collaborative Grid Services and Portals to Support Computational Mineral Physics

We will review the architecture and current stage of implementation of VLab, a Grid and Web-Service-based system for enabling distributed and collaborative computational chemistry and material science applications to planetary materials. The latter uses the Quantum ESPRESSO as back-end computational package and has been developed to enable distributed and automatic execution of the extensive workflows spanned by realistic and demanding computations of minerals' properties through a consolidated user-friendly interface. The requirements of VLab include job preparation and submission, job monitoring, data storage and analysis, and distributed collaboration. These components are divided into client entry (input file creation, visualization of data, task requests) and back-end services (storage, analysis, computation). In particular, we will describe three aspects of VLab: (1) managing user interfaces and input data with JavaBeans and Java Server Faces; (2) integrating Java Server Faces with the Java CoGKit; and (3) designing a middleware framework that supports collaboration. We will demonstrate its performance on realistic examples onsite.