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At least 145 records · Page 8

Forte: A suite of advanced multireference quantum chemistry methods

Software development plays a critical role in advancing quantum chemistry, enabling the exploration of new fundamental theoretical ideas and modeling systems of ever-increasing complexity. In the past decade, the availability of quantum chemistry packages that use modular designs and provide application programming interfaces (APIs) has enabled the creation of specialized software plugins, enhancing the capabilities of the original codes. Here, the availability of well-documented APIs is particularly beneficial in the context of academic scientific software development because it reduces the entry barrier for new developers and shields them from the complexities of large software projects.

74 ATOMIC AND MOLECULAR PHYSICS↗

Interactive Supercomputing With Jupyter

Rich user interfaces like Jupyter have the potential to make interacting with a supercomputer easier and more productive, consequently attracting new kinds of users and helping to expand the application of supercomputing to new science domains. For the scientist-user, the ideal rich user interface delivers a familiar, responsive, introspective, modular, and customizable platform upon which to build, run, capture, document, re-run, and share analysis workflows. From the provider or system administrator perspective, such a platform would also be easy to configure, deploy securely, update, customize, and support. Jupyter checks most if not all of these boxes. But from the perspective of leadership computing organizations that provide supercomputing power to users, such a platform should also make the unique features of a supercomputer center more accessible to users and more composable with high performance computing (HPC) workflows. Project Jupyter’s core design philosophy of extensibility, abstraction, and agnostic deployment, has allowed HPC centers like NERSC to bring in advanced supercomputing capabilities that can extend the interactive notebook environment. This has enabled a rich scientific discovery platform, particularly for experimental facility data analysis and machine learning problems.

97 MATHEMATICS AND COMPUTING↗

A Backend-agnostic, Quantum-classical Framework for Simulations of Chemistry in C ++

As quantum computing hardware systems continue to advance, the research and development of performant, scalable, and extensible software architectures, languages, models, and compilers is equally as important to bring this novel coprocessing capability to a diverse group of domain computational scientists. For the field of quantum chemistry, applications and frameworks exist for modeling and simulation tasks that scale on heterogeneous classical architectures, and we envision the need for similar frameworks on heterogeneous quantum-classical platforms. Furthermore, we present the XACC system-level quantum computing framework as a platform for prototyping, developing, and deploying quantum-classical software that specifically targets chemistry applications. We review the fundamental design features in XACC, with special attention to its extensibility and modularity for key quantum programming workflow interfaces and provide an overview of the interfaces most relevant to simulations of chemistry. A series of examples demonstrating some of the state-of-the-art chemistry algorithms currently implemented in XACC are presented, while also illustrating the various APIs that would enable the community to extend, modify, and devise new algorithms and applications in the realm of chemistry.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Modular Wide-bandgap String Inverters for Low-cost Medium-voltage Transformerless PV Systems

The proposed technology combines advances in wide-bandgap power electronics with breakthroughs in distributed and decentralized control to produce ultra-low-cost medium-voltage transformerless PV inverters that are composed of stackable lightweight blocks. Taken together, the proposed circuit designs and accompanying control strategies will yield integrated control+circuit (C2) blocks, each comprising a converter and local controller, that can be assembled in a modular fashion to obtain distributed conversion interfaces for next-generation commercial and utility-scale PV systems. We will utilize SiC devices to obtain C2 blocks that can individually operate at a voltage and power in excess of 1 kV and 100 kW, respectively, such that ensembles of series-connected blocks perform direct dc to three-phase ac conversion at medium voltages (e.g., 12 kV–35 kV) and at multi-MW power levels.

42 ENGINEERING↗

Powered By ERAD [Slides]

Energy Resilience Analysis for Distribution Power System (ERAD) is a free, open-source Python toolkit for estimating the energy and service impacts of hazards like earthquakes and flooding. It uses a graph-based approach to capture high resolution connectivity among the grid, critical services, and customers and rapidly compute household level metrics and aggregated statistics across large distribution systems. It uses asset fragility curves that relate hazard severity to survival probability for power system equipment including cables, transformers, substations, etc. The tool is designed to be modular and extensible, allowing it to interface with third-party hazard simulators and integrate into broader resilience analysis workflows. ERAD enables researchers, students, communities, distribution utilities, and other stakeholders to understand hazard impacts and evaluate the effectiveness of different programs to improve energy resilience. The webinar was hosted by NLR researcher Aadil Latif.

24 POWER TRANSMISSION AND DISTRIBUTION↗

The NASA-IGES geometry data visualizer

NIGESview, an interactive software tool for reading, viewing, and translating geometry data available in the Initial Graphics Exchange Specification (IGES) format, is described. NIGESview is designed to read a variety of IGES entities, translate some of the entities, graphically view the data, and output a file in a specific IGES format. The software provides a modern graphical user interface and is designed in a modular fashion so developers can utilize all or part of the code in their grid generation software for computational fluid dynamics.

Blake, Matthew W.↗

A phase one AR/C system design

The Phase One AR&C System Design integrates an evolutionary design based on the legacy of previous mission successes, flight tested components from manned Rendezvous and Proximity Operations (RPO) space programs, and additional AR&C components validated using proven methods. The Phase One system has a modular, open architecture with the standardized interfaces proposed for Space Station Freedom system architecture.

Kachmar, Peter M.↗

Adaptation of a Control Center Development Environment for Industrial Process Control

In the control center, raw telemetry data is received for storage, display, and analysis. This raw data must be combined and manipulated in various ways by mathematical computations to facilitate analysis, provide diversified fault detection mechanisms, and enhance display readability. A development tool called the Graphical Computation Builder (GCB) has been implemented which provides flight controllers with the capability to implement computations for use in the control center. The GCB provides a language that contains both general programming constructs and language elements specifically tailored for the control center environment. The GCB concept allows staff who are not skilled in computer programming to author and maintain computer programs. The GCB user is isolated from the details of external subsystem interfaces and has access to high-level functions such as matrix operators, trigonometric functions, and unit conversion macros. The GCB provides a high level of feedback during computation development that improves upon the often cryptic errors produced by computer language compilers. An equivalent need can be identified in the industrial data acquisition and process control domain: that of an integrated graphical development tool tailored to the application to hide the operating system, computer language, and data acquisition interface details. The GCB features a modular design which makes it suitable for technology transfer without significant rework. Control center-specific language elements can be replaced by elements specific to industrial process control.

Killough, Ronnie L.↗

A Robust and Scalable Software Library for Parallel Adaptive Refinement on Unstructured Meshes

The design and implementation of Pyramid, a software library for performing parallel adaptive mesh refinement (PAMR) on unstructured meshes, is described. This software library can be easily used in a variety of unstructured parallel computational applications, including parallel finite element, parallel finite volume, and parallel visualization applications using triangular or tetrahedral meshes. The library contains a suite of well-designed and efficiently implemented modules that perform operations in a typical PAMR process. Among these are mesh quality control during successive parallel adaptive refinement (typically guided by a local-error estimator), parallel load-balancing, and parallel mesh partitioning using the ParMeTiS partitioner. The Pyramid library is implemented in Fortran 90 with an interface to the Message-Passing Interface (MPI) library, supporting code efficiency, modularity, and portability. An EM waveguide filter application, adaptively refined using the Pyramid library, is illustrated.

Lou, John Z.↗

Advanced Mating System Development for Space Applications

This slide presentation reviews the development of space flight sealing and the work required for the further development of a dynamic interface seal for the use on space mating systems to support a fully androgynous mating interface. This effort has resulted in the advocacy of developing a standard multipurpose interface for use with all modern modular space architecture. This fully androgynous design means a seal-on-seal (SOS) system.

Lewis, James L.↗

Operator Interface and Control Software for the Reconfigurable Surface System Tri-ATHLETE

Graphical operator interface methods have been developed for modular, reconfigurable articulated surface systems in general, and a specific instantiation thereof for JPL's Tri-ATHLETE. The All- Terrain Hex-Limbed Extra-Terrestrial Explorer Robot (ATHLETE) has six limbs with six kinematic degrees of freedom each. The core advancement of this work was the development of a novel set of algorithms for dynamically maintaining a reduced coordinate model of any connected assembly of robot modules.

Norris, Jeffrey S.↗

Automated Reconfigurable Mission Adaptive Digital Assembly Systems (ARMADAS): Robotically Assembled Sustainable Lunar Infrastructure

Introduction: The Automated Reconfigurable Mission Adaptive Digital Assembly Systems (ARMADAS) project at NASA Ames Research Center is developing autonomous infrastructure, instrumentation, and spacecraft assembly and manufacturing capabilities for next generation exploration and science missions, with a goal to change the cost scaling of these missions relative to mission size and duration. Using a building-block approach with a 'kit of parts' composed of ultra-light, high-performance mechanical metamaterials, simplified robots leverage the period environment to achieve high levels of autonomy and reliability for in-space and surface assembly of large-scale apertures, solar-arrays, towers, habitats, and other infrastructure. Robots and structure break down into a compact form factor for launch. By leveraging economies of scale and achieving high-packing ratios, ARMADAS technology can revolutionize possible space missions by breaking the tyranny of the launch shroud, decreasing development times, decreasing mission costs for transformative science capability, and providing a scalable and versatile space infrastructure strategy. Capabilities: To date, the ARMADAS project has demonstrated autonomous assembly of large numbers of structural modules into a meters-scale structure in an earth gravity environment. The mechanical performance is on par with conventional space structures, at a fraction of the cost. By using highly repeatable manufacturing processes (injection molding carbon fiber reinforced space-rated polymers), the structures are both cost effective and highly precise. The ARAMADAS system carefully designs parts for high-precision assembly–the simple and cost-effective robots build structures much larger and more precise than themselves. While maintaining structural efficiency, the ARMADAS system encompasses many functional module types, including for solar power, comm/power routing, etc., that will enable entire infrastructure systems to be engineered and autonomously assembled with modular parts. With well-defined interfaces, custom instrumentation modules can easily be added to fit many mission objectives. Lunar Infrastructure Vision: At the LSIC spring meeting, ARMADAS will present a vision for a general-purpose lunar construction kit capable of meeting a wide variety of lunar surface infrastructure needs (Figure 1). Investing in an ecosystem of reconfigurable, discretely repairable parts and robots enables systems than can expand their capability, reconfigure to meet emergency or unforeseen needs, self-repair and reduce spare-part needs. With a small set of parts (module types), a wide variety of infrastructure needs can be met. Footing modules will allow infrastructure construction at locations with no surface preparation. Footer, primary structure, and rail modules can create reconfigurable rail systems. These rail systems can be used to reduce cost-of-transport between frequently accessed sites, provide dust mitigation, and convey power and communications. High-performance structure modules combined with power-routing and solar modules can create tall towers for power and communication. Concepts for habitats and garages encompass a structure to support regolith cover for a pre-integrated module to an entirely ARMADAS system-based structure. This system can be leveraged by many in-situ resource utilization (ISRU) technologies to simplify processes and augment capabilities.

C. E. Gregg↗

Modular, Autonomous Command and Data Handling Software with Built-In Simulation and Test

The spacecraft system that plays the greatest role throughout the program lifecycle is the Command and Data Handling System (C&DH), along with the associated algorithms and software. The C&DH takes on this role as cost driver because it is the brains of the spacecraft and is the element of the system that is primarily responsible for the integration and interoperability of all spacecraft subsystems. During design and development, many activities associated with mission design, system engineering, and subsystem development result in products that are directly supported by the C&DH, such as interfaces, algorithms, flight software (FSW), and parameter sets. A modular system architecture has been developed that provides a means for rapid spacecraft assembly, test, and integration. This modular C&DH software architecture, which can be targeted and adapted to a wide variety of spacecraft architectures, payloads, and mission requirements, eliminates the current practice of rewriting the spacecraft software and test environment for every mission. This software allows missionspecific software and algorithms to be rapidly integrated and tested, significantly decreasing time involved in the software development cycle. Additionally, the FSW includes an Onboard Dynamic Simulation System (ODySSy) that allows the C&DH software to support rapid integration and test. With this solution, the C&DH software capabilities will encompass all phases of the spacecraft lifecycle. ODySSy is an on-board simulation capability built directly into the FSW that provides dynamic built-in test capabilities as soon as the FSW image is loaded onto the processor. It includes a six-degrees- of-freedom, high-fidelity simulation that allows complete closed-loop and hardware-in-the-loop testing of a spacecraft in a ground processing environment without any additional external stimuli. ODySSy can intercept and modify sensor inputs using mathematical sensor models, and can intercept and respond to actuator commands. ODySSy integration is unique in that it allows testing of actual mission sequences on the flight vehicle while the spacecraft is in various stages of assembly, test, and launch operations all without any external support equipment or simulators. The ODySSy component of the FSW significantly decreases the time required for integration and test by providing an automated, standardized, and modular approach to integrated avionics and component interface and functional verification. ODySSy further provides the capability for on-orbit support in the form of autonomous mission planning and fault protection.

Cuseo, John↗

Interface shape in Czochralski grown crystals - Effect of conduction and radiation

A sequential modular computational scheme has been proposed for the calculation of temperature profiles in the melt and crystal including the melt-crystal interface shape and the crystal pulling rate for a fixed crystal radius. The heat transfer in the melt is assumed to occur by conduction only. The shape of melt-gas meniscus, described by Laplace-Young equation, is incorporated in the model and its effects on interface shape and pulling rate are examined. Further, the model incorporates the detailed radiation interaction among the various surfaces in the puller using the Gebhart enclosure theory which accounts for both direct and reflected radiation. The effects of various process parameters on the interface shape and the pulling rate have been investigated. The results of this study indicate that the shape of the melt-gas meniscus has a significant effect on the pulling rate and the interface shape in conformity with earlier studies. Further, it is shown that a simple radiation model (Stefan's model) is inadequate to model the radiation heat exchange in the Czochralski puller apparatus and the detailed Gebhart analysis is necessary for accurate calculation of both the temperature profile in the crystal as well as the interface shape.

Srivastava, R. K.↗

Intelligent Tutoring Systems for Procedural Task Training of Remote Payload Operations at NASA

Intelligent Tutoring Systems (ITSs) encode and apply the subject matter and teaching expertise of experienced instructors to provide students with individualized instruction automatically. ITSs complement training simulators by providing automated instruction when it is not economical or feasible to dedicate an instructor to each student during training simulations. Despite their proven training effectiveness and favorable operating cost, however, relatively few ITSs are in use. This is largely because it is usually costly and difficult to encode the task knowledge used by the ITS to evaluate the student's actions and assess the student's performance. Procedural tasks are tasks for which there exist procedures, guidelines, and strategies that determine the correct set of steps to be taken within each situation. To lower the cost and difficulty of creating tutoring systems for procedural task training, Stottler Henke Associates, Inc. (SHAI) worked closely with the Operations Training Group at NASA's Marshall Space Flight Center to develop the Task Tutor Toolkit (T (exp 3)), a generic tutoring system shell and scenario authoring tool. The Task Tutor Toolkit employs a case-based reasoning approach where the instructor creates a procedure template that specifies the range of student actions that are "correct" within each scenario. Because each procedure template is specific to a single scenario, the system can employ relatively simple reasoning methods to represent a correct set of actions and assess student performance. This simplicity enables a non-programmer to specify task knowledge quickly and easily by via graphical user interface, using a "demonstrate, generalize, and annotate" paradigm, that recognizes the range of possible valid actions and infers principles understood (or misunderstood) by the student when those actions are carried out. The Task Tutor Toolkit was also designed to be modular and general, so that it can be interfaced with a wide range of training simulators and support a variety of training domains. SHAI and NASA applied the Task Tutor Toolkit to create the Remote Payload Operations Tutor (RPOT). RPOT is a specific tutoring system application which lets scientists who are new to space mission operations learn to monitor and control their experiments aboard the International Space Station according to NASA payload regulations, guidelines, and procedures. The RPOT simulator lets students practice these skills by monitoring the telemetry variable values of a simple, hypothetical experiment, sending commands to the experiment, coordinating with NASA personnel via voice communication loops, and submitting and retrieving information via documents and forms. At the end of each scenario, RPOT displays the principles correctly or incorrectly demonstrated by the student, along with explanations and background information. The effectiveness of RPOT and the Task Tutor Toolkit are currently under evaluation at NASA.

Ong, James↗

Low-Cost, High-Performance Hall Thruster Support System

Colorado Power Electronics (CPE) has built an innovative modular PPU for Hall thrusters, including discharge, magnet, heater and keeper supplies, and an interface module. This high-performance PPU offers resonant circuit topologies, magnetics design, modularity, and a stable and sustained operation during severe Hall effect thruster current oscillations. Laboratory testing has demonstrated discharge module efficiency of 96 percent, which is considerably higher than current state of the art.

Hesterman, Bryce↗

An integrated knowledge system for wind tunnel testing - Project Engineers' Intelligent Assistant

The Project Engineers' Intelligent Assistant (PEIA) is an integrated knowledge system developed using artificial intelligence technology, including hypertext, expert systems, and dynamic user interfaces. This system integrates documents, engineering codes, databases, and knowledge from domain experts into an enriched hypermedia environment and was designed to assist project engineers in planning and conducting wind tunnel tests. PEIA is a modular system which consists of an intelligent user-interface, seven modules and an integrated tool facility. Hypermedia technology is discussed and the seven PEIA modules are described. System maintenance and updating is very easy due to the modular structure and the integrated tool facility provides user access to commercial software shells for documentation, reporting, or database updating. PEIA is expected to provide project engineers with technical information, increase efficiency and productivity, and provide a realistic tool for personnel training.

Lo, Ching F.↗

A Framework for Distributed Rover Control and Three Sample Applications

In order to develop quality control software for multiple robots, a common interface is required. By developing components in a modular fashion with well-defined boundaries, roboticists can write code to program a generic rover, and only require very simple modifications to run on any robot with a properly implemented framework. The proposed framework advances a Generic Rover that could be any rover, from Real World Interface's All Terrain Robot Vehicle Jr. series to the Fido-class rovers from the Jet Propulsion Laboratory to any other research robot. Using these generic hardware interfaces, software designers and engineers can concentrate on the actual code, and not have to worry about hardware details. In addition to the hardware support framework, three sample applications have been developed to demonstrate the flexibility and extensibility of the framework.

McGuire, Steve↗