Frameworks: An interoperable software ecosystem for many body electronic structure calculations

In this poster we report on our recent progress on the “Materials Cyberinfrastructure for Sustained Scientific Innovation” (MATCSSI) user portal developed in collaboration with the Texas Advanced Computing Center (TACC) (https://matcssi.tacc.utexas.edu). The MATCSSI web portal is based on the well-established TACC Core portal framework designed to quickly share and find data, to easily perform cloud-based analytics, and to lower the bar towards using high performance computing (HPC). This flexible cyberinfrastructure (CI) is extensible, with the ability to adapt to new methods, new datatypes, and new workflows over time. The portal will allow users to perform ab initio materials simulations beyond ground-state density functional theory. In particular, the portal will host Jupyter notebooks documenting the use of the EPW, SternheimerGW, and BerkeleyGW software packages developed by our groups, and demonstrating their operation on TACC supercomputers. The goal is to make the MATCSSI portal a CI hub serving the broadest possible community of users and developers, from beginners who will benefit from running self-contained interactive Jupyter workflows, to experts who will be able to contribute additional notebooks and source codes beyond those developed by our team.</p

The DesignSafe-CI Architecture

Natural hazards threaten life and property across the United States and the world. The DesignSafe cyberinfrastructure (CI) supports multi-hazard engineering by addressing the big challenges associated with multi-hazard research. The DesignSafe CI was recently deployed and is under active development. This paper outlines the existing and planned architecture of the DesignSafe CI

Science Gateways and the Importance of Sustainability

<p>This is a position paper for a workshop on software sustainability (http://wssspe.researchcomputing.org.uk). The paper specifically focuses on the issue of science gateway or web portal sustainability in research communities.</p

Version control.

Public and private version control organizations on GitHub and GitLab for CyVerse Software, Public Container Registry, and Education. (PDF)</p

University of Arizona hardware.

On-premises resources maintained by CyVerse at the University of Arizona. DE = Discovery Environment, VICE = Virtual Interactive Compute Environment. (PDF)</p

DE applications.

How they run, where they run, and popular applications. (PDF)</p

Glossary.

Frequently used abbreviations and acronyms with descriptions. (PDF)</p

Multiplier effects.

Only 25% of NSF awards which requested Letters of Collaboration (LOCs) mention “CyVerse” or “iPlant Collaborative” in their public abstract. Of the total awards that mention “CyVerse” or “iPlant Collaborative” 73% did not request LOCs.</p

Demographics registered users’ research area (A), occupation (B), and genders (C).

Demographics registered users’ research area (A), occupation (B), and genders (C).</p

CyVerse vs others.

CyVerse’s services versus other public research and commercial cyberinfrastructure. Some services offered by commercial cloud have free tiers as well as paid subscriptions. (Also see link to table). (PDF)</p