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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

FLOP for FLAG Output Plotting

The Los Alamos hydrodynamics code, FLAG, is capable of dumping many types of output for many different variables in an array of formats. While some outputs are best viewed in a multidimensional engineering analysis visualization software, others are best viewed as 1-D “this versus that” curves. During development of a FLAG model, it is frequently required to quickly assess a model’s performance by reviewing such curves, and doing so may involve writing scripts repeatedly, adapting them each time to a specific model’s parameters. This report describes an application developed specifically to improve user efficiency in reviewing 1-D curve dumps from FLAG.

42 ENGINEERING↗
DOE OSTI2021

Position Papers for the ASCR Workshop on the Science of Scientific-Software Development and Use

Software is an increasingly important component in the pursuit of scientific discovery. Both its development and use are essential activities for many scientific teams. At the same time, very little scientific study has been conducted to understand, characterize, and improve the development and use of software for science. Computational science teams have diversified over time to include contributions from domain scientists who provide expertise in scientific and engineering disciplines, applied mathematicians and computer scientists who provide optimal algorithms and data structures, and software and data engineers who provide methodologies and tools adapted and adopted from other software domains. These diverse contributions have enabled tremendous advances in the pursuit of scientific discovery, even as models, computer architectures, and software environments have become more complicated. With this increasing diversity, we believe the next opportunity for qualitative improvement comes from applying the scientific method to understanding, characterizing, and improving how scientific software is developed and used. We believe that this pursuit requires expertise from computational scientists themselves, and from the cognitive and social sciences as well as the software engineering research community. As we look to increase the productivity and sustainability of the scientific-software-development-and-use cycle, a more systematic application of the scientific method to understand processes for software development and use will be a valuable tool to guide future work and result in more usable and sustainable software. This workshop will bring together computer scientists, software engineering researchers, computational scientists, applied mathematicians, social scientists, cognitive scientists, and others, to explore how we can conduct such systematic investigations, what can be learned, and how doing so will benefit the scientific enterprise. The workshop will be structured around a set of breakout sessions, with every attendee expected to participate actively in the discussions. Afterward, workshop attendees — from DOE, industry, and academia — will produce a report for ASCR that summarizes the findings of the workshop.

42 ENGINEERING↗
DOE OSTI2020

CiteSoft_Py

There is a need to provide a way for dev-users (Scientists, Engineers, and other Software Developers) to get credit (citations) when they contribute to an important software package - particularly a large package that is already established. Various solutions (including cross package) solutions do exist, but a simple standard format that can work between multiple packages and multiple languages in a modular way is not widely available. CiteSoft_py is a python implementation of CiteSoft. CiteSoft is a plain text standard consisting of a format and a protocol that exports the citations for the end-users for whichever softwares they have used. CiteSoft has been designed so that software dev-users can rely upon it regardless of coding language or platform, and even for cases where multiple codes are working in a coupled manner. The CiteSoft_py implementation includes python decorators to make wrappers for facile use. The purpose is that when dev-users (scientists, engineers and professional programmers) contribute to a collaborative software project, that the appropriate citations (e.g., journal article, conference proceeding) are provided to the end-user. The end-user does not need to know how to use a command line interface, API, etc.

Savara, Aditya↗
DOE OSTI2015

An Integrated Tool for Functional Requirements Analysis, Function Allocation and Task Analysis

The software application is called "HFE-Trace". This is an integrated method and tool for the management of Human Factors Engineering analyses and related data. Its primary purpose is to support the coherent and consistent application of the nuclear industry's best practices for human factors engineering work. The software is a custom Microsoft® Access® application. The application is used (in conjunction with other tools such as spreadsheets, checklists and normal documents where necessary) to collect data on the design of a new nuclear power plant from subject matter experts and other sources. This information is then used to identify potential system and functional breakdowns of the intended power plant design. This information is expanded by developing extensive descriptions of all functions, as well as system performance parameters, operating limits and constraints, and operational conditions. Once these have been verified, the human factors elements are added to each function, including intended operator role, function allocation considerations, prohibited actions, primary task categories, and primary work station. In addition, the application includes a computational method to assess a number of factors such as system and process complexity, workload, environmental conditions, procedures, regulations, etc.) that may shape operator performance. This is a unique methodology based upon principles described in NUREG/CR-3331 ("A methodology for allocating nuclear power plant control functions to human or automatic control") and it results in a semi-quantified allocation of functions to three or more levels of automation for a conceptual automation system. The aggregate of all this information is then linked to the Task Analysis section of the application where the existing information on all operator functions is transformed into task information and ultimately into design requirements for Human-System Interfaces and Control Rooms. This final step includes assessment of methods to prevent potential operator errors.

Hugo, Jacques↗
DOE OSTI2018

A self-referential HOWTO on release engineering

Release engineering is a fundamental part of the software development cycle: it is the point at which quality control is exercised and bug fixes are integrated. The way in which software is released also gives the end user her first experience of a software package, while in scientific computing release engineering can guarantee reproducibility. For these reasons and others, the release process is a good indicator of the maturity and organization of a development team. Software teams often do not put in place a release process at the beginning. This is unfortunate because the team does not have early and continuous execution of test suites, and it does not exercise the software in the same conditions as the end users. I describe an approach to release engineering based on the software tools developed and used by the GNU project, together with several specific proposals related to packaging and distribution. I do this in a step-by-step manner, demonstrating how this very paper is written and built using proper release engineering methods. Because many aspects of release engineering are not exercised in the building of the paper, the accompanying software repository also contains examples of software libraries.

42 ENGINEERING↗
DOE OSTI2020

MIRaGE: Design Software for Metamaterials

Metamaterials are artificial optical structures that allow control of light in ways not found in, or offered by, naturally occurring materials. Sandia's Multiscale Inverse Rapid Group-theory for Engineered-metamaterials (MIRaGE) software, which won an R&D100 award in 2019, allows researchers to deterministically design and produce metamaterials with unique characteristics. MIRaGE also provides powerful autonomous optimization techniques for real-world performance in a rigorous, robust, and accurate manner.

36 MATERIALS SCIENCE↗
DOE OSTI2015

Integrated platform for optimized solar PV system design and engineering plan set generation

The Aurora team has developed software that allows users to quickly generate a three-dimensional model for a building, with a corresponding irradiance map, from any two-dimensional image with associated geo-coordinates. The purpose of this project is to build upon that technology by developing and distributing to solar installers a software platform that automatically retrieves engineering, financial and geographic data for a specific site, and quickly generates an optimal customer proposal and corresponding engineering plans for that site. At the end of the project, Aurora’s optimization platform would have been used to make at least one thousand proposals from at least ten unique solar installation companies, two of whom would sign economically viable contracts to use the software. Furthermore, Aurora’s algorithms would be tested to show that in at least seventy percent of cases, Aurora automatically generated a design equivalent to or better than what a human could have done manually. A ‘better’ design is one that generates more energy for the same cost, or that generates a higher return on investment, while complying with all site-specific aesthetic, electrical and spatial requirements.

14 SOLAR ENERGY↗
DOE OSTI2021

The Corrected Distortion model for Lagrangian spray simulation of transcritical fuel injection

In this work, we present a detailed implementation and validation of the droplet modeling framework proposed by Dahms and Oefelein (2016) into the engine commercial CFD software CONVERGE using the User Defined Function (UDF) interface. The model accounts for the nonlinear deformation and oscillation experienced by liquid spray droplet injected into high pressure and temperature. Lagrangian spray simulations of Engine Combustion Network (ECN) Spray A are performed. Model validation against standard experimental measurements of liquid velocity, vapor mixture fraction is conducted. To perform more rigorous model validation, new experimental measurements based on Diffused Back Illumination (DBI) are introduced. The new measurements are processed for Projected Liquid Volume (PLV), which offers as close as possible one-to-one model validation for liquid penetration while offering new insights into the spray physics. Comparison with a One-D model based on adiabatic mixing theory by Siebers (1999) and Desantes et al. (2007) are also conducted. Through these model validation exercises, it is shown that the new framework improves liquid-phase penetration predictions, following a tendency for enhanced evaporation, compared to the standard approach for both Reynolds Average Navier Stokes (RANS) and Large Eddy Simulation (LES). Additionally, at the liquid length, maximum mixture fraction values predicted by the new approach are in good agreement those of an adiabatic mixing model. Qualitative analysis of the spray behaviors during the early stage of the injection process reveals that the proposed framework predicts significant increase in droplet evaporation rate with lower drop drag compared to the current standard approach.

42 ENGINEERING↗
DOE OSTI2025

Flexible Operation of Microgrids Through Operator-Configurable Microgrid Controllers

Microgrids are becoming critical assets in power distribution systems. This is partly due to the resiliency and reliability challenges faced by power distribution systems in the last decade and partly due to the increased integration of distributed energy resource assets, such as solar photovoltaic. This increased need for microgrids has created a multitude of needs for microgrid controllers. Most microgrid controllers in the past decade have been uniquely programmed or custom programmed to meet the needs of a specific microgrid. Currently, IEEE standards aim to integrate the needs and capabilities of microgrid controllers under a unified umbrella. But the standards do not recommend necessary or appropriate software development practices for microgrid controllers. In addition, the programmable nature and maintenance of controllers are also key characteristics that fall outside the coverage of the standards. In this paper, we present the best software practices that utility engineers and microgrid operators should consider in the microgrid software platform. This paper can be used as an information document for developing documentation of controller requirements and assessing microgrid controller requirements.

Banshee microgrid↗
DOE OSTI2013

A Full-Featured User Friendly CO 2 -EOR and Sequestration Planning Software

A Full-Featured, User Friendly CO 2 -EOR and Sequestration Planning Software This project addressed the development of an integrated software solution that includes a graphical user interface, numerical simulation, visualization tools and optimization processes for reservoir simulation modeling of CO 2 -EOR. The objective was to assist the industry in the development of domestic energy resources by expanding the application of CO 2 -EOR technologies, and ultimately to maximize the CO 2 } sequestration capacity of the U.S. The software resulted in a field-ready application for the industry to address the current CO 2 -EOR technologies. The software has been made available to the public without restrictions and with user friendly operating documentation and tutorials. The software (executable only) can be downloaded from NITEC’s website at www.nitecllc.com. This integrated solution enables the design, optimization and operation of CO 2 -EOR processes for small and mid-sized operators, who currently cannot afford the expensive, time intensive solutions that the major oil companies enjoy. Based on one estimate, small oil fields comprise 30% of the of total economic resource potential for the application of CO 2 -EOR processes in the U.S. This corresponds to 21.7 billion barrels of incremental, technically recoverable oil using the current “best practices”, and 31.9 billion barrels using “next-generation” CO 2 -EOR techniques. The project included a Case Study of a prospective CO 2 -EOR candidate field in Wyoming by a small independent, Linc Energy Petroleum Wyoming, Inc. NITEC LLC has an established track record of developing innovative and user friendly software. The Principle Investigator is an experienced manager and engineer with expertise in software development, numerical techniques, and GUI applications. Unique, presently-proprietary NITEC technologies have been integrated into this application to further its ease of use and technical functionality.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

InverseBench: Inverse design benchmark suite that contains inverse problems from science and engineering (InverseBench) v0.0.1

A software package that contains three inverse design blackbox problems to investigate the efficiency and accuracy of inverse design machine learning models. The software contains highly accurate forward machine learning models that can be used to assess the inverse predictions. The package also contains separate test data for each problem. The inverse design problems that are in the package are: airfoil inverse design, scalar boundary reconstruction and photonic surfaces inverse design.

Grbcic, Luka [Lawrence Berkeley National Laborator↗
DOE OSTI2015

Roadmap for Peridynamic Software Implementation

The application of peridynamics for engineering analysis requires an efficient and robust software implementation. Key elements include processing of the discretization, the proximity search for identification of pairwise interactions, evaluation of the con- stitutive model, application of a bond-damage law, and contact modeling. Additional requirements may arise from the choice of time integration scheme, for example esti- mation of the maximum stable time step for explicit schemes, and construction of the tangent stiffness matrix for many implicit approaches. This report summaries progress to date on the software implementation of the peridynamic theory of solid mechanics. Discussion is focused on parallel implementation of the meshfree discretization scheme of Silling and Askari [33] in three dimensions, although much of the discussion applies to computational peridynamics in general.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

Electrical Submersible Pumps: A System Modeling Approach for Power Quality Analysis With Variable Frequency Drives

This article proposes a high-level engineering guide to develop an integrated system model for power quality analysis in electrical submersible pump (ESP) applications with variable frequency drives (VFDs). Such analyses are troublesome in the industry due to the complexity of these systems. In this article, simple steps to perform system integration analyses of such arrangements, including torsional analysis, are developed. A simplified VFD-ESP model suitable for coupled electrical and mechanical analysis in steady state is proposed in all their configurations of practical interest. Such a model can be easily implemented in common simulation software, significantly reducing engineering efforts for implementation and analysis. The focus of the proposed model is the prediction of ESP failures that might result from a poor power quality caused by VFDs. Analytical expressions of different types of harmonics in these systems, as well as their accurate locations in the frequency domain, including their interharmonics and common-mode harmonics, are derived for this purpose. Further, the effectiveness of the proposed model is verified through offline and real-time hybrid simulation results. Finally, a comparison between simulation results obtained using the proposed model and measurements collected on a down-scale laboratory prototype is carried out to demonstrate the accuracy of the suggested modeling approach.

42 ENGINEERING↗
DOE OSTI2024

SEAS Communication Engine: An Extensible, Flexible Wrapper for Co-Simulation Agents

When modeling and analyzing the power grid and other large scale systems, researchers often express scenarios as optimization problems and feed them into advanced software solvers. In order to allow multiple solvers to communicate with each other and share data from different domains, the National Renewable Energy Laboratory (NREL) and associated Department of Energy (DOE) labs have developed a software framework called the Hierarchical Engine for Large-scale Infrastructure Co-Simulation (HELICS). HELICS allows cosimulation via a collection of client libraries for different languages that can be called from the appropriate optimization software. However, these client libraries do not provide a higher level of abstraction beyond reading and writing data off of the shared HELICS bus. In this paper, we describe a new software library called the SEAS Communication Engine that exposes a higher-level API for running cosimulation problems. The SEAS Engine provides a class-based abstraction on top of the Python HELICS client, in order to allow users to implement their domain-specific cosimulations without needing to interact with core HELICS primitives. This will make adoption of HELICS and cosimulation in general easier, by exposing a simpler API. In the second part of the paper, we validate our library on a collection of different simulation examples, including the canonical IEEE 13 Bus Feeder. Lastly, we demonstrate using the SEAS Engine to directly call domain-specific code written in the Julia programming language. Our hope is that this will serve as a template for easily calling software in different programming languages via the SEAS Engine, thereby avoiding code duplication and complexity.

co-simulation↗
DOE OSTI2018

A Deep Look Into the Future of Quantitative Imaging in Oncology: A Statement of Working Principles and Proposal for Change

The adoption of enterprise digital imaging, along with the development of quantitative imaging methods and the re-emergence of statistical learning, has opened the opportunity for more personalized cancer treatments through transformative data science research. In the last 5 years, accumulating evidence has indicated that noninvasive advanced imaging analytics (i.e., radiomics) can reveal key components of tumor phenotype for multiple lesions at multiple time points over the course of treatment. Many groups using homegrown software have extracted engineered and deep quantitative features on 3-dimensional medical images for better spatial and longitudinal understanding of tumor biology and for the prediction of diverse outcomes. These developments could augment patient stratification and prognostication, buttressing emerging targeted therapeutic approaches. Unfortunately, the rapid growth in popularity of this immature scientific discipline has resulted in many early publications that miss key information or use underpowered patient data sets, without production of generalizable results. Quantitative imaging research is complex, and key principles should be followed to realize its full potential. The fields of quantitative imaging and radiomics in particular require a renewed focus on optimal study design and reporting practices, standardization, interpretability, data sharing, and clinical trials. Standardization of image acquisition, feature calculation, and statistical analysis (i.e., machine learning) are required for the field to move forward. A new data-sharing paradigm enacted among open and diverse participants (medical institutions, vendors and associations) should be embraced for faster development and comprehensive clinical validation of imaging biomarkers. In this review and critique of the field, we propose working principles and fundamental changes to the current scientific approach, with the goal of high-impact research and development of actionable prediction models that will yield more meaningful applications of precision cancer medicine.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

SU-F-J-223: Patterns of Failure for Laryngeal Cancer Patients Treated with Definitive IMRT: Comparing Two Different Methods for Determining the Origin of Recurrence From Follow-Up PET/CT Scans

Purpose: To determine patterns of failure in laryngeal cancer treated with definitive IMRT by comparing two different methods for identifying the recurrence epicenter on follow-up PET/CT. Methods: We identified 20 patients treated for laryngeal squamous cell carcinoma with definitive IMRT who had loco-regional recurrence diagnosed on PET/CT. Recurrence PET/CT scans were co-registered with the original treatment planning CT using deformable image registration with the VoxAlign deformation engine in MIM Software. Recurrence volumes were delineated on co-registered follow-up scans using a semi-automatic PETedge tool and two separate methods were used to identify the recurrence point of origin: a) Finding the point within the recurrence volume for which the maximum distance to the surface of the surrounding recurrence volume is smaller than for any other point. b) Finding the point within the recurrence volume with the maximum standardized uptake value (SUVmax), without geometric restrictions.For each method the failure pattern was determined as whether the recurrence origin fell within the original high-dose target volumes GTV70, CTV70, PTV70 (receiving 70Gy), intermediate-risk PTV59 (receiving 59.4Gy) or low-risk PTV54 (receiving 54.1Gy), in the original treatment planning CT. Results: 23 primary/nodal recurrences from the 20 patients were analyzed. The three-dimensional distance between the two different origins was on average 10.5mm (std.dev. 10mm). Most recurrences originated in the high-dose target volumes for both methods with 13 (57%) and 11 (48%) in the GTV70 and 20 (87%) and 20 (87%) in the PTV70 for method a) and b), respectively. There was good agreement between the two methods in classifying the origin target volumes with 69% concordance for GTV70, 89% for CTV70 and 100% for PTV70. Conclusion: With strong agreement in patterns of failure between two separate methods for determining recurrence origin, we conclude that most recurrences occurred within the high-dose treatment region, which influences potential risk-adaptive treatment strategies.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

GridPACK Toolkit for Developing Power Grid Simulations on High Performance Computing Platforms

This paper describes the GridPACK™ framework, which is designed to help power grid engineers develop modeling software capable of running on todays high performance computers. The framework contains modules for setting up distributed power grid networks, assigning buses and branches with arbitrary behaviors to the network, creating distributed matrices and vectors, using parallel linear and non-linear solvers to solve algebraic equations, and mapping functionality to create matrices and vectors based on properties of the network. In addition, the framework contains additional functionality to support IO and to manage errors.

Palmer, Bruce J.↗