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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

hypredrive: high-level interface for solving linear systems with hypre

This software introduces a high-level interface designed to simplify solving linear systems using hypre, a renowned library for such computational challenges. It is crafted to be accessible and user-friendly, making the powerful capabilities of hypre available to a broader audience without requiring in-depth technical knowledge. The interface is characterized by its use of YAML for input, a format celebrated for its structured yet straightforward readability. This choice ensures that users can easily configure the software to meet their specific needs. Additionally, the software boasts an intuitive API that encapsulates hypre's functionalities, making it easier for users to interact with the process of solving linear systems. It is particularly beneficial for prototyping, offering a quick and efficient means to test various solver and preconditioner configurations. Furthermore, the software allows for the creation of an offline testing framework in which predefined linear systems are read from files and benchmarked with user-defined solution strategies. This makes it an invaluable tool for developers and researchers exploring and validating their computational models. Overall, the software serves as a bridge, bringing the advanced computational capabilities of hypre closer to users who may need more specialized technical expertise, thereby facilitating innovation and exploration in the field of numerical linear algebra.

Paludetto Magri, Victor↗
DOE OSTI2014

TU-C-BRE-02: A Novel, Highly Efficient and Automated Quality Assurance Tool for Modern Linear Accelerators

Purpose: Quality assurance (QA) of complex linear accelerators is critical and highly time consuming. Varian’s Machine Performance Check (MPC) uses IsoCal phantom to test geometric and dosimetric aspects of the TrueBeam systems in <5min. In this study we independently tested the accuracy and robustness of the MPC tools. Methods: MPC is automated for simultaneous image-acquisition, using kV-and-MV onboard-imagers (EPIDs), while delivering kV-and-MV beams in a set routine of varying gantry, collimator and couch angles. MPC software-tools analyze the images to test: i) beam-output and uniformity, ii) positional accuracy of isocenter, EPIDs, collimating jaws (CJs), MLC leaves and couch and iii) rotational accuracy of gantry, collimator and couch. 6MV-beam dose-output and uniformity were tested using ionization-chamber (IC) and ICarray. Winston-Lutz-Tests (WLT) were performed to measure isocenter-offsets caused by gantry, collimator and couch rotations. Positional accuracy of EPIDs was evaluated using radio-opaque markers of the IsoCal phantom. Furthermore, to test the robustness of the MPC tools we purposefully miscalibrated a non-clinical TrueBeam by introducing errors in beam-output, energy, symmetry, gantry angle, couch translations, CJs and MLC leaves positions. Results: 6MV-output and uniformity were within ±0.6% for most measurements with a maximum deviation of ±1.0%. Average isocenter-offset caused by gantry and collimator rotations was 0.316±0.011mm agreeing with IsoLock (0.274mm) and WLT (0.41mm). Average rotation-induced couch-shift from MPC was 0.378±0.032mm agreeing with WLT (0.35mm). MV-and-kV imager-offsets measured by MPC were within ±0.15mm. MPC predicted all machine miscalibrations within acceptable clinical tolerance. MPC detected the output miscalibrations within ±0.61% while the MLC and couch positions were within ±0.06mm and ±0.14mm, respectively. Gantry angle miscalibrations were detected within ±0.1°. Conclusions: MPC is a useful tool for QA of TrueBeam systems and its automation makes it highly efficient for testing both geometric and dosimetric aspects of the machine. This is very important for hypo-fractionated SBRT treatments. Received support from Varian Medical Systems, Palo Alto, CA 94304-1038.

07 ISOTOPE AND RADIATION SOURCES↗
DOE OSTI2019

OSIRIS Validation and Verification Report

The On-Site Inspection RadioIsotopic Spectroscopy (OSIRIS) system is a gamma-ray spectroscopy instrument for on-site inspections conducted under the Comprehensive Nuclear-Test-Ban Treaty (CTBT). The OSIRIS software filters spectral analysis data, revealing information to users on only 17 CTBT-relevant fission-product isotopes. In this report, we review the CTBT requirements for on-site inspection radionuclide identifiers, plus additional requirements imposed by the design team. Then a series of validation tests conducted during OSIRIS development are described. The validation tests were designed to gauge if the nascent OSIRIS system met those requirements. We conclude with a set of recommended verification tests to ensure that newly-manufactured OSIRIS systems also will meet the requirements.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2021

Continuous Integration, In-Code Documentation, and Automation for Nuclear Quality Assurance Conformance

The Multiphysics Object Oriented Simulation Environment (MOOSE) is an open-source, finite element framework for solving highly coupled sets of nonlinear equations. The development of the framework and applications occurs concurrently using an agile, continuous-integration software package. Included in the framework is an in-code, extensible documentation system. Using these two tools in union with the repository management tools GitHub and GitLab, a software quality plan was created and followed such that MOOSE and a MOOSE-based application (BISON) have been shown to meet the American Society of Mechanical Engineers’ Nuclear Quality Assurance-1 standard. The approach relies heavily on automation for both testing and documentation. The resulting effort demonstrates that a rigorous software quality plan may be implemented that incurs a minimal impact on day-to-day development of the software, satisfying the stringent guidelines necessary to operate the software in a safety function within a nuclear facility.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

RELAP5-3D Developer Guidelines and Programming Practices

Our ultimate goal is to create and maintain RELAP5-3D as the best software tool available to analyze nuclear power plants. This begins with writing excellent programming and requires thorough testing. This document covers development of RELAP5-3D software, the behavior of the RELAP5-3D program that must be maintained, and code testing.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2017

Performance Assessment of a New Gamma Spectroscopy Toolkit: Peak Doctor and the Spectral Nondestructive Assay Platform (SNAP) - 17397

High resolution gamma spectroscopy (HRGS) is a widely used technique for non-destructive characterization of nuclear materials, and assay of radioactive waste. The ability to accurately evaluate raw spectral data is an important step in producing high-quality results. A spectral analysis application known as Peak Doctor has been developed under a Cooperative Research and Development Agreement (CRADA) between LANL and Pajarito Scientific Corporation (PSC). The software has undergone several years of testing and validation by the Radioactive Waste Characterization Team of the LANL Waste Management Services Group (WM-SVS). PeakDoctor is designed to work with the Spectral Nondestructive Assay Platform (SNAP{sup TM}) to provide a complete HRGS analysis engine. SNAP{sup TM} performs model specific corrections for attenuation and geometry. These applications are the major components of a new toolkit designed primarily for portable far-field non-destructive assay. Peak Doctor performs a very accurate peak fit analysis with the goal of improving upon the capabilities of existing commercially available routines. It is designed to be user-configurable and can be customized to any given type of detector and any given type of spectrum. Peak Doctor was developed to resolve many of the inherent complexities in gamma ray spectra including overlapping peaks, complex multiplet regions, large step peaks, backscatter regions and Compton edges. Unlike most spectral analysis platforms, Peak Doctor does not rely on the energy calibration and detector resolution parameters that are saved by the operator in the spectrum file. Instead, key parameters are pre-defined for individual detectors. The software fits a continuum using a series of splines between a series of junctions or 'knots'. Fitting techniques are used to join the splines together to create a near-continuous multi-element curve. Optimizing the location of the knots is one of Peak Doctor's most powerful features. The knots are initially configured using a pre-defined list and are removed or added automatically during the fitting process. Knots are also created when new features are identified such as Step Peaks and Compton Edges. The user can also manually specify knots in order to improve the continuum fit. The initial fit is improved on by removing any outlier regions (which are converted to peaks) and the continuum fitting process is repeated. At this stage, an experienced user can work interactively with the fit by manually converting peak regions to continuum or vice versa. The final step is to fit a series of peaks above the continuum based on detector parameters. Single and multiplet peaks are then processed by either the tailing (piecewise) or non-tailing (Gaussian) Levenberg Marquardt non-linear peak fitting routine depending on the user defined selection. Only a rough knowledge of the detector characteristics (energy calibration and resolution) is required for the fitting process to proceed with good accuracy. Any peaks that are missed can be manually added by the user and will also be fitted. Discontinuities in the peak / continuum fit can be rapidly identified by reviewing the 'residuals scale' plot. For waste streams that are well characterized, it is often the case that routinely encountered spectra will have similar peaks and continuum features. For these cases a handy 'One Step' method is available that proceeds in an automated fashion without user interaction. Peak Doctor has been configured with a set of default spectrum types including plutonium / transuranic waste (including Weapons Grade Pu, Heat Source Pu, Am-241, Am-243 and Np-237), depleted or enriched uranium, nuclear power plant / intermediate level waste (with fission and activation products such as Cs-137 and Co-60) as well as Naturally Occurring Radioactive Materials (NORM). The user can easily add new spectrum types for specific waste streams or other types of radiological / special nuclear materials. The output from PeakDoctor (including net peak area, centroid energy and a list of minimum detectable activity levels at pre-defined regions) is used by SNAP{sup TM} to complete the data analysis process. Isotope activities are calculated using configurable template-driven geometry and attenuation correction methods. The software accounts for matrix and container wall effects, collimator / angular corrections, detector efficiency (based on calibration curves) and stand-off distance. SNAP{sup TM} uses published algorithms incorporating a series of decision points during its operation to allow the analyst to provide logical input to guide the software during the analysis of each unique spectrum. The Peak Doctor / SNAP{sup TM} toolkit has been extensively tested and validated under a variety of conditions using 'benchmark' reference spectra. Test scenarios reported include HPGe-based measurements of well characterized uranium and plutonium standards and radioactive sources with a variety of different geometries and matrix materials including surrogate drums and boxes. (authors)

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
DOE OSTI2016

SU-F-T-218: Validation of An In-Vivo Proton Range Verification Method for Reducing the Risk of Permanent Alopecia in the Treatment of Pediatric Medulloblastoma

Purpose: The clinical commissioning of a workflow for pre-treatment range verification/adjustment for the head treatment of pediatric medulloblastoma patients, including dose monitoring during treatment. Methods: An array of Si-diodes (DIODES Incorporated) is placed on the patient skin on the opposite side to the beam entrance. A “scout” SOBP beam, with a longer beam range to cover the diodes in its plateau, is delivered; the measured signal is analyzed and the extracted water equivalent path lengths (WEPL) are compared to the expected values, revealing if a range correction is needed. Diodes stay in place during treatment to measure dose. The workflow was tested in solid water and head phantoms and validated against independent WEPL measurements. Both measured WEPL and skin doses were compared to computed values from the TPS (XiO); a Markus chamber was used for reference dose measurements. Results: The WEPL accuracy of the method was verified by comparing it with the dose extinction method. It resulted, for both solid water and head phantom, in the sub-millimeter range, with a deviation less than 1% to the value extracted from the TPS. The accuracy of dose measurements in the fall-off part of the dose profile was validated against the Markus chamber. The entire range verification workflow was successfully tested for the mock-treatment of head phantom with the standard delivery of 90 cGy per field per fraction. The WEPL measurement revealed no need for range correction. The dose measurements agreed to better than 4% with the prescription dose. The robustness of the method and workflow, including detector array, hardware set and software functions, was successfully stress-tested with multiple repetitions. Conclusion: The performance of the in-vivo range verification system and related workflow meet the clinical requirements in terms of the needed WEPL accuracy for pretreatment range verification with acceptable dose to the patient.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2024

Fortran Compiler Test Suite v0.1.0

There is no currently available, open-source, easily adapted test suite for checking a compiler's conformance to the Fortran Standard. The main innovation of this software is in the framework to make the test suite apply to a new compiler. Making it open-source will enable community contributions of the test cases. Single organization construction of a comprehensive test suite is something that would be financially infeasible.

Richardson, Bradley↗
DOE OSTI2024

Cybersecurity Certification Requirements for Distributed Energy Resources: A Survey of SunSpec Alliance Standards

This survey paper explores the cybersecurity certification requirements defined by the SunSpec Alliance for Distributed Energy Resource (DER) devices, focusing on aspects such as software updates, device communications, authentication mechanisms, device security, logging, and test procedures. The SunSpec cybersecurity standards mandate support for remote and automated software updates, secure communication protocols, stringent authentication practices, and robust logging mechanisms to ensure operational integrity. Furthermore, the paper discusses the implementation of the SAE J3072 standard using the IEEE 2030.5 protocol, emphasizing the secure interactions between electric vehicle supply equipment (EVSE) and plug-in electric vehicles (PEVs) for functionalities like vehicle-to-grid (V2G) capabilities. This research also examines the SunSpec Modbus standard, which enhances the interoperability among DER system components, facilitating compliance with grid interconnection standards. This paper also analyzes the existing SunSpec Device Information Models, which standardize data exchange formats for DER systems across communication interfaces. Finally, this paper concludes with a detailed discussion of the energy storage cybersecurity specification and the blockchain cybersecurity requirements as proposed by SunSpec Alliance.

Tsikteris, Sean (ORCID:0009000524202250)↗
DOE OSTI2021

Uncertainty Analysis and Software Verification

Uncertainty analyses are an important part of calibrations and testing. They allow researchers insight on how to reduce and mitigate errors in testing. Each device used in testing introduces error in a system, as well as other sources such as environmental conditions, electronics, analog to digital, and random errors. Each source is carefully examined to identify how much error it introduces to a system. These sources are then combined using various methods of uncertainty calculations. To verify and validate software, a manual calculation is required to ensure the software is performing as intended. Using Excel to verify the calculations, we can identify discrepancies within the software. The root of the sum of the squares uncertainty (RSS) is used to find the combined uncertainty of a device at one and two standard deviations of the mean. Calibrations on accelerometers are performed using a vibration system along with a back-toback reference accelerometer. The vibration system takes a reference point at 100Hz frequency at 10g amplitude. The sensitivities are collected at each dialed in frequency. The sensitivity of the device represents the electrical output of the UUT (mV, pC, etc.) per unit of acceleration (g). The full history of sensitivities of selected accelerometers are used to find the averaged, standard deviation, and uncertainty of the device at each frequency tested. The uncertainty calculations from excel and the software are then compared.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2026

RAPIDS2: A SciDAC Institute for Computer Science, Data, and Artificial Intelligence (University of Delaware)

This report summarizes the activities, technical accomplishments, and outcomes of the RAPIDS2 Institute project at the University of Delaware (UD). The RAPIDS2 Institute was a large multi-institution project with the objective of assisting SciDAC and Office of Science application teams in the use of DOE supercomputing resources to achieve scientific breakthroughs. The UD team contributed to this effort through work on formal software verification. This thrust aims to reduce software developer time and effort, especially regarding debugging and testing, and to increase confidence in the correctness of the results computed by the software.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

SU-E-T-80: Comparison of Fluence-Based RapidArc QAs Using EPID and MapCHECK 2

Purpose: To compare the Varian aS-1000 EPID imager to the isocentrically mounted MapCHECK 2 diode array for RapidArc QAs as a function of photon beam energy. Methods: A Varian TrueBeam STx with an aS-1000 digital imaging panel was used to acquire RapidArc QA images for 13 patient plans; each plan QA was performed at 6, 8, 10 and 15MV energies. The Portal Dose Image Prediction algorithm in the Varian Eclipse treatment planning system (TPS) was used to create the comparison image for the EPID acquisition. A Sun Nuclear MapCHECK 2 diode array on an isocentric mounting fixture with 5 cm water-equivalent buildup was also used for the RapidArc QAs. A composite dose plane was taken from the Eclipse TPS for comparison to the MapCHECK 2 measurements. A gamma test was implemented in the Sun Nuclear Patient software with 10% threshold and absolute comparison for both QA methods. The two-tailed paired t-test was employed to analyze the statistical significance between two methods at the 95% confidence level. Results: The average gamma passing rates were greater than 95% at 3%/3mm using both methods for all four energies. The average passing rates were within 2.5% and 1.1% of each other when analyzed at 2%/2mm and 3%/3mm conditions, respectively. The EPID passing rates were somewhat better than the MapCHECK 2 when analyzed at 1%/1mm condition; this difference decreased with increasing energy (9.1% at 6MV to 2.7% at 15MV). The differences were not statistically significant for all criteria and energies (p-value ã 0.05). Conclusion: EPID-based RapidArc QA results are comparable to MapCHECK 2 when using 3%/3mm criteria at all four energies. EPID-based QA shows potential for being the superior device under strict gamma criteria.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2022

Biomaniac

Los Alamos National Laboratory researchers are developing a machine-learning based algorithm to revolutionize how biopolymers are designed and optimized. BioManIAC is a software platform that fills the gaps in data to gain insight into new potential polymer properties without making and testing them. Polymer engineers are able to use BioManIAC software to extrapolate and tune new biopolymer properties that allow the user to create small smart libraries, rather than largescale trial and error testing. This targeted design is expected to improve both time to market and R&D expenditure, as well as the resulting mechanical properties of biopolymers, enabling for more direct competition with traditional petroleum-based polymers. Los Alamos is seeking partners to further validate our software platform.

36 MATERIALS SCIENCE↗
DOE OSTI2022

Experiences with Porting the FLASH Code to Ookami, an HPE Apollo 80 A64FX Platform

We present initial experiences with running the community simulation code FLASH, developed at the University of Chicago for multi-scale multi-physics applications, on Ookami, a technology testbed featuring the A64FX processor developed by Fujitsu. Our effort focused largely on running FLASH “right out of the box” to see which combinations of compilers and software implementations (e.g. MPI) allowed the code to run with minimal modification. FLASH was one application in a larger effort to deploy Ookami; it served as a test for different versions of newly installed software, and as a cornerstone for the FAQ page of the Ookami website. Here, we report on our results with different compilers and other software, along with our initial scaling results and attempts to utilize the A64FX’s SVE instructions and NUMA architecture. We found that FLASH readily ran with different compilers and MPI implementations, and showed the expected good scaling with no turning. However, more work must be done to fully take advantage of the A64FX’s architectural features and produce a significant speedup for FLASH on Ookami.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

D and D knowledge management information tool feasibility study for cross-platform mobile applications - 15704

The D and D Knowledge Management Information tool (D and D KM- IT) is a web-based knowledge management information tool built for the D and D user community. A feasibility study is being conducted on cross-platform application frameworks for their viability to the D and D KM-IT mobile needs. Currently, three main Operating Systems comprise the majority of the mobile market IOS, Android, and Windows, requiring a separate application for each device. Cross-development software allows the development of one application using one language, that can be ported or deployed on multiple devices with little effort. Using Xamarin, a native cross-platform framework, create a shared mobile application using Visual Studio. Build a D and D KMIT mobile application designed for the three major mobile platforms. Use Xamarin to compile the application into native applications for the three target platforms. Build and deploy the application on all three mobile platforms. Perform benchmark tests of the developed applications to analyze the performance on the three platforms. A large portion of the business logic of the application has been shared, eliminating development redundancy and minimizing planning, design, and validation time. The user interface development could not fully be shared cross-platform and some platform specific code must be individually implemented for each device. Maintenance, testing and design phases of the software engineering process were reduced from one for each device to having just one shared cycle processes. A less diverse skill-set for developers is required with cross-platform development. Some processes within the development cycle still require redundant activities.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2016

SU-G-JeP4-04: Commissioning and Acceptance Testing of Optical Surface Monitoring System On TrueBEAM STx as Per Task Group 147

Purpose: Optical Surface Monitoring system (OSMS) have been recently introduced by Varian for initial patient positioning and real-time monitoring during complex radiotherapy treatment. The purpose of this work was to implement TG 147 with OSMS. Methods: Recently we installed OSMS first of its kind in India on trueBEAM STx at our Institue. The OSMS is composed of a three cameras ceiling mounted and a Workstation. The following tests were performed to validate the system a. Calibration b. System reproducibility and drift c. Static localization displacement accuracy and d. Dynamic radiation gating delivery. The Calibration procedure consists of Daily,Monthly and MV Radiation Isocenter Calibration. The reproducibility of system was tested by monitoring the varian gating phantom test pattern for at least 120 min. Each recorded pattern was registered to the reference surface to calculate the required couch adjustment. To measure the static localization displacement accuracy of the system to detect and quantify patient shift relative to a reference image,we compared the shift detected by the surface imaging system with known couch transitions in a phantom study. The phantom was set in a motion and the radiation beam was holded by changing the threshold in the software for different clinical setups to test the dynamic radiation gating capability. Results: Daily calibration was within ±0.5 mm. The MV radiation isocentre with respect to cameras was less than 1 mm in translational axis and less than 0.5° for rotational axis. The reproducibility was found to be 0.4 mm. The maximum static displacement accuracy was 0.75 mm for the three translational axis, and less than 0.5° for rotational axis. The system was able to hold the beam with a minimum threshold of 1 mm. Conclusion: A quality assurance process has been developed as per TG 147 for the clinical implementation of an OSMS in radiation therapy.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2025

Generalizable, fast, and accurate DeepQSPR with fastprop

Abstract Quantitative Structure–Property Relationship studies (QSPR), often referred to interchangeably as QSAR, seek to establish a mapping between molecular structure and an arbitrary target property. Historically this was done on a target-by-target basis with new descriptors being devised to specifically map to a given target. Today software packages exist that calculate thousands of these descriptors, enabling general modeling typically with classical and machine learning methods. Also present today are learned representation methods in which deep learning models generate a target-specific representation during training. The former requires less training data and offers improved speed and interpretability while the latter offers excellent generality, while the intersection of the two remains under-explored. This paper introduces , a software package and general Deep-QSPR framework that combines a cogent set of molecular descriptors with deep learning to achieve state-of-the-art performance on datasets ranging from tens to tens of thousands of molecules. provides both a user-friendly Command Line Interface and highly interoperable set of Python modules for the training and deployment of feedforward neural networks for property prediction. This approach yields improvements in speed and interpretability over existing methods while statistically equaling or exceeding their performance across most of the tested benchmarks. is designed with Research Software Engineering best practices and is free and open source, hosted at github.com/jacksonburns/fastprop.

Burns, Jackson W. (ORCID:0000000206579426)↗
DOE OSTI2021

COTS Data Analytics Software User Manual: Version 1.0

Large volumes of data are being collected by Sandia National Laboratories as part of an active commercial-off-the-shelf (COTS) part testing and surveillance program. This user manual documents Python-based COTS Data Analytics software that has been developed for standardizing, displaying, visualizing, and analyzing the resulting COTS part testing and surveillance data. It is the objective of these software tools to streamline the analysis of COTS testing and surveillance data and improve the efficiency with which test engineers and data analytics experts can pinpoint possible performance and reliability problems in COTS parts.

42 ENGINEERING↗