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NASA NTRS1986

A design for a reusable Ada library

A goal of the Ada language standardization effort is to promote reuse of software, implying the existence of substantial software libraries and the storage/retrieval mechanisms to support them. A searching/cataloging mechanism is proposed that permits full or partial distribution of the database, adapts to a variety of searching mechanisms, permits a changine taxonomy with minimal disruption, and minimizes the requirement of specialized cataloger/indexer skills. The important observation is that key words serve not only as indexing mechanism, but also as an identification mechanism, especially via concatenation and as support for a searching mechanism. By deliberately separating these multiple uses, the modifiability and ease of growth that current libraries require, is achieved.

Litke, John D.↗

DOE OSTI2020

A space-time parallel algorithm with adaptive mesh refinement for computational fluid dynamics

This work describes a space-time parallel algorithm with space-time adaptive mesh refinement (AMR). AMR with subcycling is added to multigrid reduction-in-time (MGRIT) in order to provide solution efficient adaptive grids with a reduction in work performed on coarser grids. This algorithm is achieved by integrating two software libraries: XBraid (Parallel time integration with multigrid. https://computation.llnl.gov/projects/parallel-timeintegration-multigrid) and Chombo (Chombo software package for AMR applications—design document, 2014). The former is a parallel time integration library using multigrid and the latter is a massively parallel structured AMR library. Employing this adaptive space-time parallel algorithm is Chord (Comput Fluids 123:202–217, 2015), a computational fluid dynamics (CFD) application code for solving compressible fluid dynamics problems. For the same solution accuracy, speedups are demonstrated from the use of space-time parallelization over the time-sequential integration on Couette flow and Stokes’ second problem. On a transient Couette flow case, at least a 1.5× speedup is achieved, and with a time periodic problem, a speedup of up to 13.7× over the time-sequential case is obtained. In both cases, the speedup is achieved by adding processors and exploring additional parallelization in time. The numerical experiments show the algorithm is promising for CFD applications that can take advantage of the time parallelism. Future work will focus on improving the parallel performance and providing more tests with complex fluid dynamics to demonstrate the full potential of the algorithm.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1995

Application Portable Parallel Library

Application Portable Parallel Library (APPL) computer program is subroutine-based message-passing software library intended to provide consistent interface to variety of multiprocessor computers on market today. Minimizes effort needed to move application program from one computer to another. User develops application program once and then easily moves application program from parallel computer on which created to another parallel computer. ("Parallel computer" also include heterogeneous collection of networked computers). Written in C language with one FORTRAN 77 subroutine for UNIX-based computers and callable from application programs written in C language or FORTRAN 77.

Cole, Gary L.↗

DOE OSTI2017

Software-defined Quantum Networking Ecosystem

The software enables a user to perform modeling and simulation of software-defined quantum networks. The software addresses the problem of how to synchronize transmission of quantum and classical signals through multi-node networks and to demonstrate quantum information protocols such as quantum teleportation. The software approaches this problem by generating a graphical model of the underlying network and attributing properties to each node and link in the graph. The graphical model is then simulated using a combination of discrete-event simulators to calculate the expected state of each node and link in the graph at a future time. A user interacts with the software by providing an initial network model and instantiating methods for the nodes to transmit information with each other. This includes writing application scripts in python that make use of the software library interfaces. A user then initiates the application scripts, which invokes the software simulation. The user then uses the built-in diagnostic tools to query the state of the simulation and to collect statistics on synchronization.

Humble, Travis S.↗

DOE OSTI2020

TChem v2.0 - A Software Toolkit for the Analysis of Complex Kinetic Models

TChem is an open source software library for solving complex computational chemistry problems and analyzing detailed chemical kinetic models. The software provides support for: complex kinetic models for gas-phase and surface chemistry; thermodynamic properties based on NASA polynomials; species production/consumption rates; stable time integrator for solving stiff time ordinary differential equations; and, reactor models such as homogenous gas-phase ignition (with analytical Jacobian matrices), continuously stirred tank reactor, plug-flow reactor. This toolkit builds upon earlier versions that were written in C and featured tools for gas-phase chemistry only. The current version of the software was completely refactored in C++, uses an object-oriented programming model, and adopts Kokkos as its portability layer to make it ready for the next generation computing architectures i.e., multi/many core computing platforms with GPU accelerators. We have expanded the range of kinetic models to include surface chemistry and have added examples pertaining to Continuously Stirred Tank Reactors (CSTR) and Plug Flow Reactor (PFR) models to complement the homogenous ignition examples present in the earlier versions. To exploit the massive parallelism available from modern computing platforms, the current software interface is designed to evaluate samples in parallel, which enables large scale parametric studies, e.g. for sensitivity analysis and model calibration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

ESML for Earth Science Data Sets and Analysis

The primary objective of this research project was to transition ESML from design to application. The resulting schema and prototype software will foster community acceptance for the Define once, use anywhere concept central to ESML. Supporting goals include: 1) Refinement of the ESML schema and software libraries in cooperation with the user community; 2) Application of the ESML schema and software to a variety of Earth science data sets and analysis tools; 3) Development of supporting prototype software for enhanced ease of use; 4) Cooperation with standards bodies in order to assure ESML is aligned with related metadata standards as appropriate; and 5) Widespread publication of the ESML approach, schema, and software.

Graves, Sara↗

DOE OSTI2023

An Open-Source Python Library for Modeling LETID and LID in Silicon Solar Cells and Wafers

This poster demonstrates an (in development) open-source software library, written in python, to aid in modeling and understanding light- and elevated temperature-induced degradation (LETID) and boron-oxygen light-induced degradation (B-O LID) in silicon solar cells and wafers. We discuss the underlying equations and necessary input parameters for constructing realistic models. We demonstrate several use cases for the library, including modeling LETID progression in scenarios like indoor, accelerated tests and outdoor field deployment. We also demonstrate using the library to model B-O LID, and we demonstrate using the library to model degradation in passivated wafers, rather than solar cells.

LETID↗

DOE OSTI2024

Visualization at exascale: Making it all work with VTK-m

The VTK-m software library enables scientific visualization on exascale-class supercomputers. Exascale machines are particularly challenging for software development in part because they use GPU accelerators to provide the vast majority of their computational throughput. Algorithmic designs for GPUs and GPU-centric computing often deviate from those that worked well on previous generations of high-performance computers that relied on traditional CPUs. Fortunately, VTK-m provides scientific visualization algorithms for GPUs and other accelerators. VTK-m also provides a framework that simplifies the implementation of new algorithms and adds a porting layer to work across multiple processor types. This paper describes the main challenges encountered when making scientific visualization available at exascale. Here, we document the surprises and obstacles faced when moving from pre-exascale platforms to the final exascale designs and the performance on those systems including scaling studies on Frontier, an exascale machine with over 37,000 AMD GPUs. We also report on the integration of VTK-m with other exascale software technologies. Finally, we show how VTK-m helps scientific discovery for applications such as fusion and particle acceleration that leverage an exascale supercomputer.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS2007

Arbitrating Control of Control and Display Units

The ARINC 739 Switch is a computer program that arbitrates control of two multi-function control and display units (MCDUs) between (1) a commercial flight-management computer (FMC) and (2) NASA software used in research on transport aircraft. (MCDUs are the primary interfaces between pilots and FMCs on many commercial aircraft.) This program was recently redesigned into a software library that can be embedded in research application programs. As part of the redesign, this software was combined with software for creating custom pages of information to be displayed on a CDU. This software commands independent switching of the left (pilot s) and right (copilot s) MCDUs. For example, a custom CDU page can control the left CDU while the FMC controls the right CDU. The software uses menu keys to switch control of the CDU between the FMC or a custom CDU page. The software provides an interface that enables custom CDU pages to insert keystrokes into the FMC s CDU input interface. This feature allows the custom CDU pages to manipulate the FMC as if it were a pilot.

Sugden, Paul C.↗

NASA NTRS2006

Multi-Platform Avionics Simulator

Multi-Platform Avionics Simulator (MPAvSim) is a software library for development of simulations of avionic hardware. MPAvSim facilitates simulation of interactions between flight software and such avionic peripheral equipment as telecommunication devices, thrusters, pyrotechnic devices, motor controllers, and scientific instruments. MPAvSim focuses on the behavior of avionics as seen by flight software, rather than on performing high-fidelity simulations of dynamics. However, MPAvSim is easily integrable with other programs that do perform such simulations. MPAvSim makes it possible to do real-time partial hardware- in-the-loop simulations. An MPAvSim simulation consists of execution chains (see figure) represented by flow graphs of models, defined here as stateless procedures that do some work. During a simulation, MPAvSim walks the execution chain, running each model in turn. Using MPAvSim, flight software can be run against a spacecraft that is all simulation, all hardware, or part hardware and part simulation. With respect to a specific piece of hardware, either the hardware itself or its simulation can be plugged in without affecting the rest of the system. Thus, flight software can be tested before hardware is available, and as items of hardware become available, they can be substituted for their simulations, with minimal disruption.

Clark, Micah↗

DOE OSTI2024

WETO Software Stack Best Practices

Wind energy researchers typically share one key characteristic: a passion for increasing wind energy in the global energy mix. The U.S. Department of Energy (DOE) supports this mission in a number of ways including allocating funding directly to various aspects of wind energy research through the Office of Energy Efficiency and Renewable Energy (EERE) via the Wind Energy Technologies Office (WETO). While the traditional output of research is academic publication, software development efforts are increasingly a major focus. Software tools in the research environment allow researchers to describe an idea and quickly increase the scope and scale as they study it further. As a product of research, these tools represent a direct pipeline from researcher to industry practitioners since they are the implementation of ideas described in academic publications. Given this vital role in wind energy research and commercial development, the broad research software portfolio supported by WETO must maintain a minimum level of quality to support the wind energy field in the growing transition to renewable energy. This report outlines a series o f best practices to be adopted by all WETO-supported software projects, as well as expectations that the communities interacting with these projects should have of the developers and tools themselves. Wind energy research software has a unique standing in the field of scientific software. The stakeholders are varied with a subset being: (1) DOE EERE leadership, (2) DOE WETO leadership and program managers, (3) National lab leadership, (4) Associated project principle investigators, (5) Research software engineers, (6) Wind energy researchers in academia (including graduate students, post docs, and national lab staff), (7) Industry researchers and practitioners, (8) Commercial software developers, and (9) The general public interested in wind energy. These software are typically the end-user of other generic software libraries, so the funding cycles are often tied to applied research rather than the development of the software itself. Since the developers are also wind energy researchers, these tools are typically designed in a way that closely resembles the application in which they're used. Additionally, the expertise and incentives for the developers have a high variability, and often neither are aligned with software engineering or computer science. Given the unique environment in which wind energy research software is produced and consumed, it is critical for model owners to understand the context of their software. A framework for developing this understanding is to answer the following questions of a given software project: What is it's purpose? What is its role in the field of wind energy? What is the profile of the expected users? For how long will it be relevant? What is the expected impact? These questions allow model owners to identify the appropriate methods for the design, development, and long term maintenance of their software. Additionally, the answer provide context for future planners to understand why particular decisions were made and discern the consequences of changing course. The information is aggregated from experience within WETO-supported software development groups as well as external organizations and efforts to define the craft of research software engineering. These best practices aim to make the collaborative development process efficient and effective while improving the model understanding across stakeholders. Additionally, the general adoption of a common framework for software quality ensures that the end users of WETO software can trust these tools and accurately understand the risks to workflow integration.

17 WIND ENERGY↗

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 OSTI2016

Rapid sample classification using an open port sampling interface coupled with liquid introduction atmospheric pressure ionization mass spectrometry

An “Open Access”-like mass spectrometric platform to fully utilize the simplicity of the manual open port sampling interface for rapid characterization of unprocessed samples by liquid introduction atmospheric pressure ionization mass spectrometry has been lacking. The in-house developed integrated software with a simple, small and relatively low-cost mass spectrometry system introduced here fills this void. Software was developed to operate the mass spectrometer, to collect and process mass spectrometric data files, to build a database and to classify samples using such a database. These tasks were accomplished via the vendorprovided software libraries. Sample classification based on spectral comparison utilized the spectral contrast angle method. As a result, using the developed software platform near real-time sample classification is exemplified using a series of commercially available blue ink rollerball pens and vegetable oils. In the case of the inks, full scan positive and negative ion ESI mass spectra were both used for database generation and sample classification. For the vegetable oils, full scan positive ion mode APCI mass spectra were recorded. The overall accuracy of the employed spectral contrast angle statistical model was 95.3% and 98% in case of the inks and oils, respectively, using leave-one-out cross-validation. In conclusion, this work illustrates that an open port sampling interface/mass spectrometer combination, with appropriate instrument control and data processing software, is a viable direct liquid extraction sampling and analysis system suitable for the non-expert user and near real-time sample classification via database matching.

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DOE OSTI2021

Cyote Research Tool Library

The software is a library of individual proof-of-concept tools to be further developed in research efforts with partner utilities to detect indicators of Cyber Attacks within the Operational Technology Environments.

Wellman, LawrenceR.↗

DOE OSTI2018

ARCHIE: Data Analysis Acceleration with Array Caching in Hierarchical Storage

© 2018 IEEE. Scientific data analysis typically involves reading massive amounts of data that was generated by simulations, experiments, and observations. Performance of reading such large volumes of data from disk-based file systems is often poor because of the slow and mechanical components in the disks. Recent supercomputing systems are adding non-volatile storage layers in a hierarchy to handle the performance gap between fast main memory and slow disk-based storage. Software libraries for managing this hierarchy not only need efficient reading of data but also reduce user-involvement for cross-layer data movement. Furthermore, these libraries need to support array data access patterns into hierarchical storage management as scientific data is often organized in array-based data structures. Existing software typically manage individual storage layers requiring significant manual process in moving data among them. In this paper, we introduce a new array caching in hierarchical storage (ARCHIE) to accelerate array data analysis in a seamless fashion. ARCHIE evaluates array access patterns and prefetches data with array semantics between storage layers. Our evaluation shows that ARCHIE outperforms state-of-the-art file systems, i.e., Lustre and DataWarp, on a production supercomputing system by up to 5.8× in accessing data by scientific analysis applications.

Dong, Bin↗

NASA NTRS1989

Autonomous sensor-based dual-arm satellite grappling

Dual-arm satellite grappling involves the integration of technologies developed in the Sensing and Perception (S&P) Subsystem for object acquisition and tracking, and the Manipulator Control and Mechanization (MCM) Subsystem for dual-arm control. S&P acquires and tracks the position, orientation, velocity, and angular velocity of a slowly spinning satellite, and sends tracking data to the MCM subsystem. MCM grapples the satellite and brings it to rest, controlling the arms so that no excessive forces or torques are exerted on the satellite or arms. A 350-pound satellite mockup which can spin freely on a gimbal for several minutes, closely simulating the dynamics of a real satellite is demonstrated. The satellite mockup is fitted with a panel under which may be mounted various elements such as line replacement modules and electrical connectors that will be used to demonstrate servicing tasks once the satellite is docked. The subsystems are housed in three MicroVAX II microcomputers. The hardware of the S&P Subsystem includes CCD cameras, video digitizers, frame buffers, IMFEX (a custom pipelined video processor), a time-code generator with millisecond precision, and a MicroVAX II computer. Its software is written in Pascal and is based on a locally written vision software library. The hardware of the MCM Subsystem includes PUMA 560 robot arms, Lord force/torque sensors, two MicroVAX II computers, and unimation pneumatic parallel grippers. Its software is written in C, and is based on a robot language called RCCL. The two subsystems are described and test results on the grappling of the satellite mockup with rotational rates of up to 2 rpm are provided.

Wilcox, Brian↗

NASA NTRS1998

Development of Numerical Extended Hydrodynamics for Transition-Regime Non-Equilibrium Flows Encountered in Semiconductor Manufacturing Processes

Six months of funding was received for the proposed three year research program (funding for the period from March 1, 1997 to August 31, 1997). Although the official starting date for the project was March 1, 1997, no funding for the project was received until July 1997. In the funded research period, considerable progress was made on Phase I of the proposed research program. The initial research efforts concentrated on applying the 10-, 20-, and 35-moment Gaussian-based closures to a series of standard two-dimensional non-reacting single species test flow problems, such as the flat plate, couette, channel, and rearward facing step flows, and to some other two-dimensional flows having geometries similar to those encountered in chemical-vapor deposition (CVD) reactors. Eigensystem analyses for these systems for the case of two spatial dimensions was carried out and efficient formulations of approximate Riemann solvers have been formulated using these eigenstructures. Formulations to include rotational non-equilibrium effects into the moment closure models for the treatment of polyatomic gases were explored, as the original formulations of the closure models were developed strictly for gases composed of monatomic molecules. The development of a software library and computer code for solving relaxing hyperbolic systems in two spatial dimensions of the type arising from the closure models was also initiated. The software makes use of high-resolution upwind finite-volumes schemes, multi-stage point implicit time stepping, and automatic adaptive mesh refinement (AMR) to solve the governing conservation equations for the moment closures. The initial phase of the code development was completed and a numerical investigation of the solutions of the 10-moment closure model for the simple two-dimensional test cases mentioned above was initiated. Predictions of the 10-moment model were compared to available theoretical solutions and the results of direct-simulation Monte Carlo (DSMC) calculations. The first results of this study were presented at a meeting last year.

Groth, Clinton P. T.↗

DOE OSTI2020

Dalton Project: A Python platform for molecular- and electronic-structure simulations of complex systems

The Dalton Project provides a uniform platform access to the underlying full-fledged quantum chemistry codes Dalton and LSDalton as well as the PyFraME package for automatized fragmentation and parameterization of complex molecular environments. The platform is written in Python and defines a means for library communication and interaction. Intermediate data such as integrals are exposed to the platform and made accessible to the user in the form of NumPy arrays, and the resulting data are extracted, analyzed, and visualized. Complex computational protocols that may, for instance, arise due to a need for environment fragmentation and configuration-space sampling of biochemical systems are readily assisted by the platform. The platform is designed to host additional software libraries and will serve as a hub for future modular software development efforts in the distributed Dalton community.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗