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At least 775 records · Page 43

Sandia Toolkit Manual (V.5.21.1)

This report provides documentation for the Sandia Toolkit (STK) modules. STK modules are intended to provide infrastructure that assists the development of computational engineering software such as finite-element analysis applications. STK includes modules for unstructured-mesh data structures, reading/writing mesh files, geometric proximity search, transfers, MPMD coupling support, and various other utilities. This document contains a chapter for each module, and each chapter contains overview descriptions and usage examples. Usage examples are primarily code listings which are generated from working test programs that are included in the STK code-base. A goal of this approach is to ensure that the usage examples will not fall out of date.

97 MATHEMATICS AND COMPUTING↗

Sandia Toolkit Manual Version 5.15.6

This report provides documentation for the Sandia Toolkit (STK) modules. STK modules are intended to provide infrastructure that assists the development of computational engineering software such as finite-element analysis applications. STK includes modules for unstructured-mesh data structures, reading/writing mesh files, geometric proximity search, and various utilities. This document contains a chapter for each module, and each chapter contains overview descriptions and usage examples. Usage examples are primarily code listings which are generated from working test programs that are included in the STK code-base. A goal of this approach is to ensure that the usage examples will not fall out of date.

97 MATHEMATICS AND COMPUTING↗

OpenCSP Step-by-Step: Getting Started Guide for Windows (V.1.0)

This document provides a step-by-step tutorial on how to set up OpenCSP for both users and developers. It is meant to support novice users and does not require software engineering experience. It is a detailed extension of the OpenCSP getting started on-line documentation, found here: https://opencsp.readthedocs.io/en/main/contributing.html#getting-started. For an overview of OpenCSP overall, see the OpenCSP website: https://opencsp.sandia.gov. For details on OpenCSP components and algorithm, see the references.

97 MATHEMATICS AND COMPUTING↗

Blueprint: Coordinated Vulnerability Disclosure (CVD) Adoption for Information Sharing and Analysis Center (ISAC)-Like Groups

The electric vehicle supply equipment (EVSE) industry is an incredibly diverse set of participants (EVSE manufacturers, charge network operators (CNOs), original equipment manufacturers (OEMs), etc.), and with the potential for an Information Sharing and Analysis Centers (ISAC) or ISAC-like group, it requires a series of guidance for doing a multiparty coordinated vulnerability disclosure (CVD) such that a group like this could be successful. This blueprint provides a template and guidance to stakeholders in the EVSE industry for conducting a multiparty CVD. It also formalizes what multiparty CVD could look like in an ISAC-like group with multiple entities as well as vulnerability coordinators by specifically calling out who in the ISAC-like group may be involved, and which industry members it may apply to. This blueprint leverages tools such as Vultron, VINCE, etc. along with open resources such as the Software Engineering Institutes guide for coordinated vulnerability disclosure, for the stakeholder in the EVSE industry to start up a CVD program of their own.

97 MATHEMATICS AND COMPUTING↗

Blueprint: Coordinated Vulnerability Disclosure (CVD) Adaption and Adoption Guide for Industry To Create Their Own CVD Program

This guide provides a series of steps and guidance for electric vehicle supply equipment (EVSE) industry members to set up their own coordinated vulnerability disclosure (CVD) program by utilizing the Software Engineering Institute/Computer Emergency Response Team (SEI/CERT)’s CVD how-to guide. Due to the complexity of CVD, and with the existing resources out there, this guide is intended that this portion of the blueprint is an extension of the CVD how-to guide, not meant as a replacement. This guide is meant to outline a process for what to do when you discover a vulnerability on EVSE equipment. It is written for developers, vendors and security researchers as well as management. This is not a technical document. It is meant to be accessible for both technical and non-technical roles.

33 ADVANCED PROPULSION SYSTEMS↗

The Benefits and Weaknesses of Containerizing Software for HPC

Containerization technology has emerged as a transformative tool for software engineers, offering consistent development and deployment environments, simplifying dependency management, and enhancing scalability and portability across diverse systems. However, its application in High-Performance Computing (HPC) presents unique challenges, including the management of virtualization overhead, the need for efficient resource allocation, and the maintenance of optimal performance for compute-intensiv

Ho, Eric Victor [Sandia National Laboratories (SNL↗

Reference Hardware and Software Architecture for a Solenoid Pulser for Scientific Instrumentation at the National Ignition Facility

High current, high voltage solenoid pulser power systems for the generation of magnetic fields in a solenoid is not a radical or new concept. Despite being a cornerstone of scientific and weapons research for over 100 years, a commercial off the shelf unit easily configurable for a broad set of applications has yet to appear on the open market. Pulser systems are instead designed for specific target requirements. For gigawatt to terawatt systems, this is unavoidable. For megawatt systems however, many hundreds of thousands of dollars are wasted designing pulser systems from the ground up for clients, when it is possible to simply architect a modular system once that can have its capacitors swapped for many possible target applications. The National Ignition Facility (NIF) at the Lawrence Livermore National Laboratory (LLNL) is one such institution that would benefit from such a system, having bought such pulsers for several imaging systems. Ideally, all such a system would require is only a bachelors-level circuit analysis to find the correct capacitor values, as well as a written procedure to calibrate the software to correctly deliver the voltages required by the application. In this work, systems architecture and software engineering techniques are used to design and analyze such a system. Such a design, it is the hope of this author, will be used in scientific and engineering purposes in the future to build solenoid pulsers at the National Ignition Facility and other institutions to drastically cut development costs of scientific instrumentation.

42 ENGINEERING↗

Knowledge Graph for End-to-End Traceability of an Integrated Human-Earth System Model

Integrated human-Earth system models inform energy-water-land system dynamics and policies, yet their results are difficult to trace through input-data, model structure, scenario configurations, and solved outputs. Because this information is siloed across disconnected artifacts, process-based IAMs have historically lacked a unified, queryable representation. Such lack of traceability prevents researchers from systematically isolating the multi-sector drivers of complex outcomes (such as tracing water-scarcity results back to distant energy-system dynamics) or conducting holistic uncertainty attribution across hundreds of interacting parameters. To address this concern, our work documents the software engineering process of a knowledge graph that unifies these four layers for the Global Change Analysis Model (GCAM-USA_Reference scenario, GCAM v9.1). The graph was built as a relational property graph in DuckDB from the run’s own artifacts: the input-preparation dependency map (gcamdata chunk map), the model’s XML input files, the run configuration, and the results database (BaseX), successfully mapping the model’s declared structure. The resulting graph comprises 204,321 nodes and 1,687,814 edges across 16 node types and 15 edge types, with approximately 16.3 million time-series values stored separately to maintain structural efficiency. To ensure representation fidelity, every edge carries an epistemic-status annotation recording the warrant for the relationship (structural, provenance, dependency, or model-derived), and a machine-readable provenance ledger classifying the origin of every schema element. Evaluation against a fixed five-benchmark suite with locked baselines reports zero structural orphans, zero dangling edge endpoints, and 100% of output-producing technologies traceable to raw input files. Two interactive interfaces present the graph, including a serverless browser application built on DuckDB-Wasm. By establishing the first end-to-end provenance framework for an IAM, this work enables researchers and scientists to systematically audit complex policy scenarios, debug model structures, and trace policy-relevant outputs to their data origins in real time.

Artifical Intelligence↗

How open data and interdisciplinary collaboration improve our understanding of space weather: A risk and resiliency perspective

Space weather refers to conditions around a star, like our Sun, and its interplanetary space that may affect space- and ground-based assets as well as human life. Space weather can manifest as many different phenomena, often simultaneously, and can create complex and sometimes dangerous conditions. The study of space weather is inherently trans-disciplinary, including subfields of solar, magnetospheric, ionospheric, and atmospheric research communities, but benefiting from collaborations with policymakers, industry, astrophysics, software engineering, and many more. Effective communication is required between scientists, the end-user community, and government organizations to ensure that we are prepared for any adverse space weather effects. With the rapid growth of the field in recent years, the upcoming Solar Cycle 25 maximum, and the evolution of research-ready technologies, we believe that space weather deserves a reexamination in terms of a “risk and resiliency” framework. By utilizing open data science, cross-disciplinary collaborations, information systems, and citizen science, we can forge stronger partnerships between science and industry and improve our readiness as a society to mitigate space weather impacts. The objective of this manuscript is to raise awareness of these concepts as we approach a solar maximum that coincides with an increasingly technology-dependent society, and introduce a unique way of approaching space weather through the lens of a risk and resiliency framework that can be used to further assess areas of improvement in the field.

79 ASTRONOMY AND ASTROPHYSICS↗

Artificial Intelligence for Autonomous Molecular Design: A Perspective

Domain-aware artificial intelligence has been increasingly adopted in recent years to expedite molecular design in various applications, including drug design and discovery. Recent advances in areas such as physics-informed machine learning and reasoning, software engineering, high-end hardware development, and computing infrastructures are providing opportunities to build scalable and explainable AI molecular discovery systems. This could improve a design hypothesis through feedback analysis, data integration that can provide a basis for the introduction of end-to-end automation for compound discovery and optimization, and enable more intelligent searches of chemical space. Several state-of-the-art ML architectures are predominantly and independently used for predicting the properties of small molecules, their high throughput synthesis, and screening, iteratively identifying and optimizing lead therapeutic candidates. However, such deep learning and ML approaches also raise considerable conceptual, technical, scalability, and end-to-end error quantification challenges, as well as skepticism about the current AI hype to build automated tools. To this end, synergistically and intelligently using these individual components along with robust quantum physics-based molecular representation and data generation tools in a closed-loop holds enormous promise for accelerated therapeutic design to critically analyze the opportunities and challenges for their more widespread application. This article aims to identify the most recent technology and breakthrough achieved by each of the components and discusses how such autonomous AI and ML workflows can be integrated to radically accelerate the protein target or disease model-based probe design that can be iteratively validated experimentally. Taken together, this could significantly reduce the timeline for end-to-end therapeutic discovery and optimization upon the arrival of any novel zoonotic transmission event. Our article serves as a guide for medicinal, computational chemistry and biology, analytical chemistry, and the ML community to practice autonomous molecular design in precision medicine and drug discovery.

59 BASIC BIOLOGICAL SCIENCES↗

Novel Analysis and Visualization of Chemical Events for Public Health Surveillance

Pacific Northwest National Laboratory hosted an intern-based web application development contest in the summer of 2016 centered around developing novel chemical surveillance applications to aid in health situational awareness. Making up the three teams were three graduate students (n=9) from various US schools majoring in non-public health domains, such as computer science and user design. The interns successfully developed three applications that demonstrated a value-add to chemical surveillance—ChemAnalyzer (text analytics), RetroSpect (retrospective analysis of chemical events),and ToxicBusters (geo-based trend analytics). These applications will be the basis for the first chemical surveillance application to be incorporated into the DTRA Biosurveillance Ecosystem (BSVE).Pacific Northwest National Laboratory (PNNL), on behalf the Defense Threat Reduction Agency (DTRA; project number CB10190), hosts an annual intern- based web app development contest. Previous competitions have focused on mobile biosurveillance. The 2016 competition pivoted away from biosurveillance to focus on addressing challenges within the field of chemical surveillance and increasing public health chemical situational awareness. The result of the app will be integrated within the DTRA BSVE. PNNL hosted nine graduate interns for a 10-week period in the summer of 2016 as participants in a summer web application development contest. Students were drawn from such fields as software engineering and user experience and design and placed into three teams of three students. The challenge presented to the interns was to design and develop a fully-functional web application that would address a critical need within the chemical surveillance community. The interns developed their own ideas (vetted by PNNL and DTRA), discovered and integrated their own data sources, and produced their own visualizations and analytics, independent of any assistance outside of that provided in an advisory capacity. The competition end with a judging event with a panel of subject matter experts and cash awards were distributed to the teams. Each team produced a unique application. Although there was mild overlap between some of the ideas, the applications were developed independently and each reflected the unique contributions of the teams. ChemAnalyzer is a text-analytics platform designed to facilitate more data-driven decision, given a corpus of text data about a chemical event. Their platform provided the ability to automatically identify and highlight key words in documents related to chemical events. The keywords are drawn from an ontology installed with the system, as well as any user-identified keywords. The ChemAnalyzer team finished in third place. The RetroSpect team developed a visual analytic tool for performing retrospective analysis and monitoring of chemical events. Their app provided the ability to search and analyze past events, as well as visualization of state and county information for the recorded chemical events. The RetroSpect team finished in second place. The Toxic busters team - the winners of the competition - created a geo-based situational awareness tool for tracking chemical events. Their app featured an updateable map overlay, search functionality for finding specific or related events, incident and city/state/national-level statistics and trends, as well as news and social media integration based on keywords related to chemical surveillance. Each of the apps developed by the teams provides value to an analyst tasked with monitoring chemical events. The apps integrated unique data sources to provides a full picture of a chemical event, and its effects upon the surrounding population. This integrated analytics provides a valuable benefit over existing workflows, where analysts must monitor news, social, and other information sources manually for real-time information. The apps developed by these interns are designed to enable identification and analysis of the incident as quickly as possible, allowing for more timely assessments of the incident and its impacts. The web app development contest provided a unique opportunity for students to learn about the emerging needs in chemical surveillance as it relates to health situational awareness. Students were drawn from a variety of fields and were tasked with developing novel web apps addressing some of the most pressing challenges in the field of chemical surveillance. The ideas generated by the students will help form the basis for future chemical surveillance application development to be integrated with the DTRABSVE.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A Generalized approach to the operationalization of Software Quality Models

Comprehensive measures of quality are a research imperative, yet the development of software quality models is a wicked problem. Definitive solutions do not exist and quality is subjective at its most abstract. Definitional measures of quality are contingent on a domain, and even within a domain, the choice of representative characteristics to decompose quality is subjective. Thus, the operationalization of quality models brings even more challenges. A promising approach to quality modeling is the use of hierarchies to represent characteristics, where lower levels of the hierarchy represent concepts closer to real-world observations. Building upon prior hierarchical modeling approaches, we developed the Platform for Investigative software Quality Understanding and Evaluation (PIQUE). PIQUE surmounts several quality modeling challenges because it allows modelers to instantiate abstract hierarchical models in any domain by leveraging organizational tools tailored to their specific contexts. Here, we introduce PIQUE; exemplify its utility with two practical use cases; address challenges associated with parameterizing a PIQUE model; and describe algorithmic techniques that tackle normalization, aggregation, and interpolation of measurements.

Data aggregation↗

Program design by a multidisciplinary team

The use of software engineering aids in the design of a structural finite-element analysis computer program for the STAR-100 computer is described. Nested functional diagrams to aid in communication among design team members were used, and a standardized specification format to describe modules designed by various members was adopted. This is a report of current work in which use of the functional diagrams provided continuity and helped resolve some of the problems arising in this long-running part-time project.

Voigt, S.↗

Trends in computerized structural analysis and synthesis; Proceedings of the Symposium, Washington, D.C., October 30-November 1, 1978

The subjects considered are related to future directions of structural applications and potential of new computing systems, advances and trends in data management and engineering software development, advances in applied mathematics and symbolic computing, computer-aided instruction and interactive computer graphics, nonlinear analysis, dynamic analysis and transient response, structural synthesis, structural analysis and design systems, advanced structural applications, supercomputers, numerical analysis, and trends in software systems. Attention is given to the reliability and optimality of the finite element method, computerized symbolic manipulation in structural mechanics, a standard computer graphics subroutine package, and a drag method as a finite element mesh generation scheme.

Noor, A. K.↗

Research in nonlinear structural and solid mechanics

Recent and projected advances in applied mechanics, numerical analysis, computer hardware and engineering software, and their impact on modeling and solution techniques in nonlinear structural and solid mechanics are discussed. The fields covered are rapidly changing and are strongly impacted by current and projected advances in computer hardware. To foster effective development of the technology perceptions on computing systems and nonlinear analysis software systems are presented.

Mccomb, H. G., Jr.↗

The FORTRAN static source code analyzer program (SAP) user's guide, revision 1

The FORTRAN Static Source Code Analyzer Program (SAP) User's Guide (Revision 1) is presented. SAP is a software tool designed to assist Software Engineering Laboratory (SEL) personnel in conducting studies of FORTRAN programs. SAP scans FORTRAN source code and produces reports that present statistics and measures of statements and structures that make up a module. This document is a revision of the previous SAP user's guide, Computer Sciences Corporation document CSC/TM-78/6045. SAP Revision 1 is the result of program modifications to provide several new reports, additional complexity analysis, and recognition of all statements described in the FORTRAN 77 standard. This document provides instructions for operating SAP and contains information useful in interpreting SAP output.

Decker, W.↗

Software-Implementation Plan

Top-down implementation plan provides a methodology for solving problems in or aiding software engineering design.

Jacobson, G.↗