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All sources NASA NTRS DOE OSTI

DOE OSTI2021

Quantum Chemistry Common Driver and Databases (QCDB) and Quantum Chemistry Engine (QCEngine): Automation and interoperability among computational chemistry programs

We report that community efforts in the computational molecular sciences (CMS) are evolving toward modular, open, and interoperable interfaces that work with existing community codes to provide more functionality and composability than could be achieved with a single program. The Quantum Chemistry Common Driver and Databases (QCDB) project provides such capability through an application programming interface (API) that facilitates interoperability across multiple quantum chemistry software packages. In tandem with the Molecular Sciences Software Institute and their Quantum Chemistry Archive ecosystem, the unique functionalities of several CMS programs are integrated, including CFOUR, GAMESS, NWChem, OpenMM, Psi4, Qcore, TeraChem, and Turbomole, to provide common computational functions, i.e., energy, gradient, and Hessian computations as well as molecular properties such as atomic charges and vibrational frequency analysis. Both standard users and power users benefit from adopting these APIs as they lower the language barrier of input styles and enable a standard layout of variables and data. These designs allow end-to-end interoperable programming of complex computations and provide best practices options by default.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2014

Tool coupling for the design and operation of building energy and control systems based on the Functional Mock-up Interface standard

This paper describes software tools developed at the Lawrence Berkeley National Laboratory (LBNL) that can be coupled through the Functional Mock-up Interface standard in support of the design and operation of building energy and control systems. These tools have been developed to address the gaps and limitations encountered in legacy simulation tools. These tools were originally designed for the analysis of individual domains of buildings, and have been difficult to integrate with other tools for runtime data exchange. The coupling has been realized by use of the Functional Mock-up Interface for co-simulation, which standardizes an application programming interface for simulator interoperability that has been adopted in a variety of industrial domains. As a variety of coupling scenarios are possible, this paper provides users with guidance on what coupling may be best suited for their application. Furthermore, the paper illustrates how tools can be integrated into a building management system to support the operation of buildings. These tools may be a design model that is used for real-time performance monitoring, a fault detection and diagnostics algorithm, or a control sequence, each of which may be exported as a Functional Mock-up Unit and made available in a building management system as an input/output block. We anticipate that this capability can contribute to bridging the observed performance gap between design and operational energy use of buildings.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

DOE OSTI2016

SU-F-J-94: Development of a Plug-in Based Image Analysis Tool for Integration Into Treatment Planning

Purpose: To extend the functionality of a commercial treatment planning system (TPS) to support (i) direct use of quantitative image-based metrics within treatment plan optimization and (ii) evaluation of dose-functional volume relationships to assist in functional image adaptive radiotherapy. Methods: A script was written that interfaces with a commercial TPS via an Application Programming Interface (API). The script executes a program that performs dose-functional volume analyses. Written in C#, the script reads the dose grid and correlates it with image data on a voxel-by-voxel basis through API extensions that can access registration transforms. A user interface was designed through WinForms to input parameters and display results. To test the performance of this program, image- and dose-based metrics computed from perfusion SPECT images aligned to the treatment planning CT were generated, validated, and compared. Results: The integration of image analysis information was successfully implemented as a plug-in to a commercial TPS. Perfusion SPECT images were used to validate the calculation and display of image-based metrics as well as dose-intensity metrics and histograms for defined structures on the treatment planning CT. Various biological dose correction models, custom image-based metrics, dose-intensity computations, and dose-intensity histograms were applied to analyze the image-dose profile. Conclusion: It is possible to add image analysis features to commercial TPSs through custom scripting applications. A tool was developed to enable the evaluation of image-intensity-based metrics in the context of functional targeting and avoidance. In addition to providing dose-intensity metrics and histograms that can be easily extracted from a plan database and correlated with outcomes, the system can also be extended to a plug-in optimization system, which can directly use the computed metrics for optimization of post-treatment tumor or normal tissue response models. Supported by NIH - P01 - CA059827.

60 APPLIED LIFE SCIENCES↗

DOE OSTI2019

Method and System for Accessing PV Resource Data from the NSRDB

This study developed a capability to provide spectrally resolved solar resource data from the National Solar Radiation Data Base (NSRDB) effectively providing 20 years of half-hourly data for all of the US at a 4kmx4km spatial resolution. This data is now available freely to users directly through a GIS based web interface (https://nsrdb.nrel.gov) as well as through an Application Programming Interface. Users of this data can conduct more accurate pre-feasibility studies and assess multiple PV technologies. It is expected that widely used models such as PVSyst, National Renewable Energy Laboratory’s (NREL’s) System Advisor Model (SAM) and First Solar designed PlantPredict will develop the capabilities to use this spectral data.

41 EE - Solar Energy Technologies Office (EE-4S)↗

DOE OSTI2019

Reducing PV Performance Uncertainty by Accurately Quantifying the PV Resource

Reducing uncertainty in the prediction and/or verification of photovoltaic (PV) plant output can directly increase the expected return on investment for each party in a contract, likely leading to more favorable terms for the contract, including a possible reduction in interest rates. Note that a reduction of 1% in the interest rate is estimated to reduce the levelized cost of energy by approximately 0.5 cents/kWh. This project developed a capability to provide spectrally resolved solar information from the National Solar Radiation Data Base (NSRDB), effectively providing 20 years of half-hourly data for all of the United States at a 4-km by 4-km spatial resolution. These data are now available freely to users directly through a geographic information system-based Web interface (https://nsrdb.nrel.gov) as well as through an application programming interface. Users of these data can conduct more accurate prefeasibility studies and assess multiple PV technologies. It is expected that widely used models such as PVSyst, the National Renewable Energy Laboratory's System Advisor Model (SAM), and PlantPredict, designed by First Solar, will develop the capabilities to use these spectral data.

14 SOLAR ENERGY↗

DOE OSTI2019

Method and System for Accessing PV Resource Data from the NSRDB: Preprint

This study developed a capability to provide spectrally resolved solar resource data from the National Solar Radiation Database (NSRDB), effectively providing 20 years of half-hourly data for all of the United States at a 4-km by 4-km spatial resolution. These data are now available freely to users directly through a geographic information system-based web interface (https://nsrdb.nrel.gov) as well as through an application programming interface. Users of these data can conduct more accurate prefeasibility studies and assess multiple photovoltaic (PV) technologies. It is expected that widely used models such as PVSyst, the National Renewable Energy Laboratory's System Advisor Model (SAM), and First Solar-designed PlantPredict will develop the capabilities to use these spectral data.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Synergizing human expertise and AI efficiency with language model for microscopy operation and automated experiment design

With the advent of large language models (LLMs), in both the open source and proprietary domains, attention is turning to how to exploit such artificial intelligence (AI) systems in assisting complex scientific tasks, such as material synthesis, characterization, analysis and discovery. Here, we explore the utility of LLMs, particularly ChatGPT4, in combination with application program interfaces (APIs) in tasks of experimental design, programming workflows, and data analysis in scanning probe microscopy, using both in-house developed APIs and APIs given by a commercial vendor for instrument control. We find that the LLM can be especially useful in converting ideations of experimental workflows to executable code on microscope APIs. Beyond code generation, we find that the GPT4 is capable of analyzing microscopy images in a generic sense. At the same time, we find that GPT4 suffers from an inability to extend beyond basic analyses for more in-depth technical experimental design. We argue that an LLM specifically fine-tuned for individual scientific domains can potentially be a better language interface for converting scientific ideations from human experts to executable workflows. Such a synergy between human expertise and LLM efficiency in experimentation can open new doors for accelerating scientific research, enabling effective experimental protocols sharing in the scientific community.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1998

CAPRI (Computational Analysis PRogramming Interface): A Solid Modeling Based Infra-Structure for Engineering Analysis and Design Simulations

CAPRI is a CAD-vendor neutral application programming interface designed for the construction of analysis and design systems. By allowing access to the geometry from within all modules (grid generators, solvers and post-processors) such tasks as meshing on the actual surfaces, node enrichment by solvers and defining which mesh faces are boundaries (for the solver and visualization system) become simpler. The overall reliance on file 'standards' is minimized. This 'Geometry Centric' approach makes multi-physics (multi-disciplinary) analysis codes much easier to build. By using the shared (coupled) surface as the foundation, CAPRI provides a single call to interpolate grid-node based data from the surface discretization in one volume to another. Finally, design systems are possible where the results can be brought back into the CAD system (and therefore manufactured) because all geometry construction and modification are performed using the CAD system's geometry kernel.

Haimes, Robert↗

DOE OSTI2020

A Comprehensive Review of Practical Issues for Interoperability Using the Common Information Model in Smart Grids

Smart grids with interoperability improve grid reliability by collecting system information and transferring it to an energy management system and associated applications through a seamless end-to-end connection. To achieve interoperability, it is required to exchange the semantic information within the different domains. The international electrotechnical commission has established the Common Information Model (CIM) tool, which is a standard application programming interface for the exchange of semantic information in power systems. CIM provides a robust framework for accurate data sharing, merging, and transformation into reusable information. However, as CIM provides a basic framework for information exchange, various practical issues arise in establishing an energy management system capable of exchanging information using CIM. This paper aims to offer a comprehensive understanding by summarizing and categorizing the research on the practical use of CIM for interoperability in smart grids. Many papers are analyzed and the issues are classified into CIM extension, harmonization, and validation to address the issues that arise when establishing an integrated information exchange system.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2024

Human-in-the-Loop: The Future of Machine Learning in Automated Electron Microscopy

Machine learning (ML) methods are progressively gaining acceptance in the electron microscopy community for de-noising, semantic segmentation, and dimensionality reduction of data post-acquisition. The introduction of the application programming interfaces (APIs) by major instrument manufacturers now allows the deployment of ML workflows in microscopes, not only for data analytics but also for real-time decision-making and feedback for microscope operation. However, the number of use cases for real-time ML remains remarkably small. Furthermore, we discuss some considerations in designing ML-based active experiments and pose that the likely strategy for the next several years will be human-in-the-loop automated experiments (hAE). In this paradigm, the ML learning agent directly controls beam position and image and spectroscopy acquisition functions, and a human operator monitors experiment progression in real and feature space of the system and tunes the policies of the ML agent to steer the experiment toward specific objectives.

47 OTHER INSTRUMENTATION↗

DOE OSTI2015

Developing and Implementing the Data Mining Algorithms in RAVEN

The RAVEN code is becoming a comprehensive tool to perform probabilistic risk assessment, uncertainty quantification, and verification and validation. The RAVEN code is being developed to support many programs and to provide a set of methodologies and algorithms for advanced analysis. Scientific computer codes can generate enormous amounts of data. To post-process and analyze such data might, in some cases, take longer than the initial software runtime. Data mining algorithms/methods help in recognizing and understanding patterns in the data, and thus discover knowledge in databases. The methodologies used in the dynamic probabilistic risk assessment or in uncertainty and error quantification analysis couple system/physics codes with simulation controller codes, such as RAVEN. RAVEN introduces both deterministic and stochastic elements into the simulation while the system/physics code model the dynamics deterministically. A typical analysis is performed by sampling values of a set of parameter values. A major challenge in using dynamic probabilistic risk assessment or uncertainty and error quantification analysis for a complex system is to analyze the large number of scenarios generated. Data mining techniques are typically used to better organize and understand data, i.e. recognizing patterns in the data. This report focuses on development and implementation of Application Programming Interfaces (APIs) for different data mining algorithms, and the application of these algorithms to different databases.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2021

RAVEN Theory Manual

RAVEN is a software framework able to perform parametric and stochastic analysis based on the response of complex system codes. The initial development was aimed at providing dynamic risk analysis capabilities to the thermohydraulic code RELAP-7, currently under development at Idaho National Laboratory (INL). Although the initial goal has been fully accomplished, RAVEN is now a multi-purpose stochastic and uncertainty quantification platform, capable of communicating with any system code. In fact, the provided Application Programming Interfaces (APIs) allow RAVEN to interact with any code as long as all the parameters that need to be perturbed are accessible by input files or via python interfaces. RAVEN is capable of investigating system response and explore input space using various sampling schemes such as Monte Carlo, grid, or Latin hypercube. However, RAVEN strength lies in its system feature discovery capabilities such as: constructing limit surfaces, separating regions of the input space leading to system failure, and using dynamic supervised learning techniques. The development of RAVEN started in 2012 when, within the Nuclear Energy Advanced Modeling and Simulation (NEAMS) program, the need to provide a modern risk evaluation framework arose. RAVEN’s principal assignment is to provide the necessary software and algorithms in order to employ the concepts developed by the Risk Informed Safety Margin Characterization (RISMC) program. RISMC is one of the pathways defined within the Light Water Reactor Sustainability (LWRS) program. In the RISMC approach, the goal is not just to identify the frequency of an event potentially leading to a system failure, but the proximity (or lack thereof) to key safety-related events. Hence, the approach is interested in identifying and increasing the safety margins related to those events. A safety margin is a numerical value quantifying the probability that a safety metric (e.g. peak pressure in a pipe) is exceeded under certain conditions. Most of the capabilities, implemented having RELAP-7 as a principal focus, are easily deployable to other system codes. For this reason, several side activates have been employed (e.g. RELAP5-3D, any MOOSE-based App, etc.) or are currently ongoing for coupling RAVEN with several different software. The aim of this document is to provide a set of commented examples that can help the user to become familiar with the RAVEN code usage.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2016

RAVEN Theory Manual

21 SPECIFIC NUCLEAR REACTORS AND ASSOCIATED PLANTS↗

DOE OSTI2018

Sirepo : an open-source cloud-based software interface for X-ray source and optics simulations

Sirepo , a browser-based GUI for X-ray source and optics simulations, is presented. Such calculations can be performed using SRW ( Synchrotron Radiation Workshop ), which is a physical optics computer code, allowing simulation of entire experimental beamlines using the concept of a `virtual beamline' with accurate treatment of synchrotron radiation generation and propagation through the X-ray optical system. SRW is interfaced with Sirepo by means of a Python application programming interface. Sirepo supports most of the optical elements currently used at beamlines, including recent developments in SRW . In particular, support is provided for the simulation of state-of-the-art X-ray beamlines, exploiting the high coherence and brightness of modern light source facilities. New scientific visualization and reporting capabilities have been recently implemented within Sirepo , as well as automatic determination of electron beam and undulator parameters. Publicly available community databases can be dynamically queried for error-free access to material characteristics. These computational tools can be used for the development and commissioning of new X-ray beamlines and for testing feasibility and optimization of experiments. The same interface can guide simulation on a local computer, a remote server or a high-performance cluster. Sirepo is available online and also within the NSLS-II firewall, with a growing number of users at other light source facilities. Our open source code is available on GitHub.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2019

PAPI software-defined events for in-depth performance analysis

The methodology and standardization layer provided by the Performance Application Programming Interface (PAPI) has played a vital role in application profiling for almost two decades. It has enabled sophisticated performance analysis tool designers and performance-conscious scientists to gain insights into their applications by simply instrumenting their code using a handful of PAPI functions that “just work” across different hardware components. In the past, PAPI development had focused primarily on hardware-specific performance metrics. However, the rapidly increasing complexity of software infrastructure poses new measurement and analysis challenges for the developers of large-scale applications. In particular, acquiring information regarding the behavior of libraries and runtimes—used by scientific applications—requires low-level binary instrumentation, or APIs specific to each library and runtime. No uniform API for monitoring events that originate from inside the software stack has emerged. In this article, we present our efforts to extend PAPI’s role so that it becomes the de facto standard for exposing performance-critical events, which we refer to as software-defined events (SDEs), from different software layers. Upgrading PAPI with SDEs enables monitoring of both types of performance events—hardware- and software-related events—in a uniform way, through the same consistent PAPI. The goal of this article is threefold. First, we motivate the need for SDEs and describe our design decisions regarding the functionality we offer through PAPI’s new SDE interface. Second, we illustrate how SDEs can be utilized by different software packages, specifically, by showcasing their use in the numerical linear algebra library MAGMA-Sparse, the tensor algebra library TAMM that is part of the NWChem suite, and the compiler-based performance analysis tool Byfl. Third, we provide a performance analysis of the overhead that results from monitoring SDEs and discuss the trade-offs between overhead and functionality.

Jagode, Heike↗

DOE OSTI2017

OpenSHMEM Specification 1.4

OpenSHMEM is a Partitioned Global Address Space (PGAS) library interface specification. OpenSHMEM aims to provide a standard Application Programming Interface (API) for SHMEM libraries to aid portability and facilitate uniform predictable results of OpenSHMEM programs by explicitly stating the behavior and semantics of the Open-SHMEM library calls. Through the different versions, OpenSHMEM will continue to address the requirements of the PGAS community.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2018

Optimizing Travel Time to Outpatient Interventional Radiology Procedures in a Multi-Site Hospital System Using a Google Maps Application

The purpose of this study is to determine whether a custom Google Maps application can optimize site selection when scheduling outpatient interventional radiology (IR) procedures within a multi-site hospital system. The Google Maps for Business Application Programming Interface (API) was used to develop an internal web application that uses real-time traffic data to determine estimated travel time (ETT; minutes) and estimated travel distance (ETD; miles) from a patient’s home to each a nearby IR facility in our hospital system. Hypothetical patient home addresses based on the 33 cities comprising our institution’s catchment area were used to determine the optimal IR site for hypothetical patients traveling from each city based on real-time traffic conditions. For 10/33 (30%) cities, there was discordance between the optimal IR site based on ETT and the optimal IR site based on ETD at non-rush hour time or rush hour time. By choosing to travel to an IR site based on ETT rather than ETD, patients from discordant cities were predicted to save an average of 7.29 min during non-rush hour (p = 0.03), and 28.80 min during rush hour (p < 0.001). Using a custom Google Maps application to schedule outpatients for IR procedures can effectively reduce patient travel time when more than one location providing IR procedures is available within the same hospital system.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

DOE OSTI2020

Depletion capabilities in the OpenMC Monte Carlo particle transport code

A depletion solver has been implemented in OpenMC and is described herein. The depletion solver is implemented in Python and interfaces with OpenMC’s transport solver through a C++ application programming interface, which enables an in-memory transport-depletion coupling. Multiple integration methods for advancing in time have been implemented and exhibit tradeoffs in cost, accuracy, and memory use. For all time integration methods, evaluation of the matrix exponential is performed by using the incomplete partial fraction form of the Chebyshev rational approximation method. Simulations of a pressurized water reactor (PWR) pincell and a sodium-cooled fast reactor (SFR) assembly were carried out with OpenMC and Serpent. For both problems, the use of a high-fidelity depletion chain results in predictions of k eff that agree within 20–30 pcm between OpenMC and Serpent. Predicted actinide concentrations were found to agree to a fraction of a percent, and most fission product concentrations were found to agree within 1%. Here, the few cases where larger differences were observed can be attributed either to differences in how the energy dependence of fission product yields is handled or deficiencies in the nuclear data used. OpenMC simulations of the PWR and SFR problems using a simplified 228-nuclide depletion chain demonstrate that it achieves accuracy close to that of the full, high-fidelity depletion chain with respect to the studied responses.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗