Sudhakar Pamidighantam

We describe the design, and ongoing implementation and deployment of advanced user interfaces for ePolyScat, an electron–molecule scattering and molecular photoionization software, within the AMOS science gateway framework. The interfaces are developed to support users with varying levels of expertise while enabling efficient execution of complex, multi-step workflows on national cyberinfrastructure resources. We present the design philosophy, stakeholder-driven requirements, and implementation using the Django web framework atop Apache Airavata. An initial deployment within the AMOS Gateway demonstrates how intuitive interfaces can significantly improve accessibility, transparency, and usability for computing electron–molecule scattering cross sections.

The Atomic, Molecular, and Optical Science (AMOS) Gateway is a comprehensive cyberinfrastructure for research and educational activities in computational AMO science. The B-Spline atomic R-Matrix (BSR) suite of programs is one of several computer programs currently available on the gateway. It is an excellent example of the gateway’s potential to increase the scientific productivity of AMOS users. While the suite is available to be used in batch mode, its complexity does not make it well-suited to the approach taken in the gateway’s default setup. The complexity originates from the need to execute many different computations and to construct generally complex workflows, requiring numerous input files that must be used in a specific sequence. The BSR graphical user interface described in this paper was developed to considerably simplify employing the BSR codes on the gateway, making BSR available to a large group of researchers and students interested in AMO science.

We used a semimanual approach to mine optical data from the literature using expert annotations. We identify 47 dye candidates for emissive SMILES materials. This workflow has promise for the design of other materials.

The Atomic, Molecular, and Optical Sciences Gateway (AMOSGateway) enables novice and experienced users to utilize state-of-the-art software suites for tackling problems central to atomic, molecular, and optical science. This international collaboration provides a free platform and coordinated approach for computational research, allowing the community to produce new scientific results on an unprecedented scale. Currently hosting 10 software packages, the advanced cyberinfrastructure of AMOSGateway impacts many areas, including quantum information, cold atoms/molecules, plasma physics, and astrophysics. Future updates will further simplify these complex tools through graphical user interfaces, fundamentally transforming how practitioners gain expertise in cutting-edge computational research.

Software-as-a-service science gateways provide user interfaces and middleware for accessing scientific software deployed on remote high-performance computing resources and clusters. Selecting the resource to use for a particular job submission may be left to the user, who may need more information to make good choices when selecting from multiple options. To address this problem, we have designed and developed an extensible, scalable metascheduling system that can provide automated scheduling capabilities based on resource availability and other characteristics. We develop a system model based on queuing theory to guide our implementation and provide a basis for analysis. In particular, we derive an efficiency metric from these considerations. We implement the metascheduling system within the open-source Apache Airavata framework for science gateways as a supplemental service for guiding the job submission capabilities. We measure efficiency in representative scenarios, observing efficiencies of greater than 70% even in scenarios with high input rates and low job acceptance rates.

Metadata catalogs are essential for enabling researchers to find and access relevant datasets. However, existing metadata catalog solutions have limitations, such as being domain-specific or using document-oriented databases that limit their scalability and flexibility. To address these issues, we introduce the Airavata Data Catalog - a multi-tenanted schema-free metadata catalog service that supports multiple domain-specific metadata schemas and access control mechanisms. This paper describes our approach to modeling the relational attributes of data products and their access control while supporting a schema-free, document-oriented approach to storing and searching metadata. Our approach offers significant improvements over existing solutions and demonstrates the feasibility of a scalable, flexible metadata catalog for scientific datasets.

The study of strong field interaction of lasers with atoms and molecules leading to phenomena such as photoionization and higher harmonic generation requires a careful mathematical treatment of complex atomic physics in order to solve the time-dependent Schrodinger equation (TDSE). One efficient approach to address the solution of the TDSE for multielectron systems is to combine ‘infinite range exterior complex scaling’ (IrECS) with the time-dependent surface-flux (tSURFF) method for computing photo-electron spectra from atoms and molecules. The tRecX software suite implements this combination via a parallelized C++ code, now available on the Atomic, Molecular, and Optical Sciences (AMOS) gateway, using resources hosted by the NSF ACCESS program. The tRecX application has a complex module hierarchy and can require numerous options to set up strong field interaction simulations. Both novices and experts can benefit from a well-organized input editing framework. This work describes a graphical user interface for tRecX software based on the SGCI/SciGaP sponsored design activity, implemented via a Django web application deployed by the AMOS Gateway.

This paper introduces Cybershuttle, a new type of user-facing cyberinfrastructure that provides seamless access to a range of resources for researchers, enhancing their productivity. The Cybershuttle Research Environment is built on open source Apache Airavata software and uses a hybrid approach that integrates locally deployed agent programs with centrally hosted middleware. This enables end-to-end integration of computational science and engineering research across a range of resources, including users’ local resources, centralized university computing and data resources, computational clouds, and NSF-funded national-scale computing centers. To ensure a user-centered approach, we have designed the scientific user environments with the best user-centered design practices.