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At least 847 records · Page 47

PcapDB: Search Optimized Packet Capture, Version 0.1.0.0

PcapDB is a packet capture system designed to optimize the captured data for fast search in the typical (network incident response) use case. The technology involved in this software has been submitted via the IDEAS system and has been filed as a provisional patent. It includes the following primary components: capture: The capture component utilizes existing capture libraries to retrieve packets from network interfaces. Once retrieved the packets are passed to additional threads for sorting into flows and indexing. The sorted flows and indexes are passed to other threads so that they can be written to disk. These components are written in the C programming language. search: The search components provide a means to find relevant flows and the associated packets. A search query is parsed and represented as a search tree. Various search commands, written in C, are then used resolve this tree into a set of search results. The tree generation and search execution management components are written in python. interface: The PcapDB web interface is written in Python on the Django framework. It provides a series of pages, API's, and asynchronous tasks that allow the user to manage the capture system, perform searches, and retrieve results. Web page components are written in HTML,CSS and Javascript.

Ferrell, Paul↗

DEPRECATED LaDa™ [SWR-12-10]

DEPRECATED This repository was archived by the owner on Apr 24, 2023. It is now read-only.High-Throughput software platform to create/launch/analyze physics-related calculations. The front-end is a python API which allows the user to create any conceivable first-principles physics calculation. Is is coupled to an ipython interface to launch and retrieve large number of calculations. It was successfully used in high-throughput calculations of point defect formation enthalpies, compound formation enthalpies, and a genetic algorithm search of direct-gap silicon/germanium structures.

d'Avezac, Mayeul↗

Urban Deployment Model (UDM) v1.0

The software, called the Urban Deployment Model (UDM), is an integrated set of tools for the simulation and analysis of static and mobile radiation detection systems in complex urban environments. The UDM includes a graphical user interface through which the workflow associated with setting up and executing a simulation may be established. The modular toolsets combine aspects of radiation transport, navigation, graph theory, optimization, and visualization to allow the complete end-to-end simulation of large scale, highly-distributed sensor networks.

Abgrall, Nicolas↗

Infrastructure Expression: Discovery Tools

The Infrastructure Expression: Discovery Tools is a toolset that allows for the automated collection of various network, hardware, and software vulnerabilities and details to be collected from systems on a given network. These details are then converted into a STIX 2.1 format, allowing for easy viewing in existing applications as well as sharing and interfacing with tools that already use the STIX 2.1 format.

Cutshaw, Michael↗

Wcomp (Wind Farm Wake Comparison Framework) [SWR-23-72]

The Wind Farm Wake Comparison Framework (Wcomp) is a software tool to facilitate the comparison of a specific collection of wind farm wake modeling tools: Python-based, steady-state, analytical wake modeling utilities. Wcomp integrates another software project, windIO, to create a consistent method for describing a wind farm flow control problem. Additionally, a data structure is included to represent the outputs a wind farm flow control simulation. Well-described interfaces allow existing wake modeling tools to plug into this framework.

Mudafort, Rafael↗

Soda Pop: A Time-Series Clustering, Alarming and Disease Forecasting Application

To introduce Soda Pop, an R/Shiny application designed to be a disease agnostic time-series clustering, alarming, and forecasting tool to assist in disease surveillance “triage, analysis and reporting” workflows within the Biosurveillance Ecosystem (BSVE). In this poster, we highlight the new capabilities that are brought to the BSVE by Soda Pop with an emphasis on the impact of methodological decisions. The Biosurveillance Ecosystem (BSVE) is a biological and chemical threat surveillance system sponsored by the Defense Threat Reduction Agency (DTRA). BSVE is intended to be user-friendly, multi-agency, cooperative, modular and threat agnostic platform for biosurveillance. In BSVE, a web-based workbench presents the analyst with applications (apps) developed by various DTRA funded researchers, which are deployed on-demand in the cloud(e.g., Amazon Web Services). These apps aim to address emerging needs and refine capabilities to enable early warning of chemical and biological threats for multiple users across local, state, and federal agencies. Soda Pop is an app developed by Pacific Northwest National Laboratory (PNNL) to meet the current needs of the BSVE for early warning and detection of disease outbreaks. Aimed for use bya diverse set of analysts, the application is agnostic to data source and spatial scale enabling it to be generalizable across many diseases and locations. To achieve this, we placed a particular emphasis on clustering and alerting of disease signals within Soda Pop without strong prior assumptions on the nature of observed diseased counts. Although designed to be agnostic to the data source, Soda Pop was initially developed and tested on data summarizing Influenza-Like Illness in military hospitals from collaboration with the Armed Forces Health Surveillance Branch. Currently, the data incorporated also includes the CDC’s National Notifiable Diseases Surveillance System(NNDSS) tables and the WHO’s Influenza A/B Influenza Data(Flunet). These data sources are now present in BSVE’s Postgres data storage for direct access. Soda Pop is designed to automate time-series tasks of data summarization, exploration, clustering, alarming and forecasting. Built as an R/Shiny application, Soda Pop is founded on the powerful statistical tool R.. Where applicable, Soda Pop facilitates nonparametric seasonal decomposition of time-series; hierarchical agglomerative clustering across reporting areas and between diseases within reporting areas; and a variety of alarming techniques including Exponential Weighted Moving Average alarms and Early Aberration Detection. Soda Pop embeds these techniques within a user-interface designed to enhance an analyst’s understanding of emerging trends in their data and enables the inclusion of its graphical elements into their dossier for further tracking and reporting. The ultimate goal of this software is to facilitate the discovery of unknown disease signals along with increasing the speed of detection of unusual patterns within these signals. Soda Pop organizes common statistical disease surveillance tasks in a manner integrated with BSVE data source inputs and outputs. The app analyzes time-series disease data and supports a robust set of clustering and alarming routines that avoid strong assumptions on the nature of observed disease counts. This attribute allows for flexibility in the data source, spatial scale, and disease types making it useful to a wide range of analysts.

97 MATHEMATICS AND COMPUTING↗

PcapDB: Search Optimized Packet Capture, Version 0.1.0.0

PcapDB is a packet capture system designed to optimize the captured data for fast search in the typical (network incident response) use case. The technology involved in this software has been submitted via the IDEAS system and has been filed as a provisional patent. It includes the following primary components: capture: The capture component utilizes existing capture libraries to retrieve packets from network interfaces. Once retrieved the packets are passed to additional threads for sorting into flows and indexing. The sorted flows and indexes are passed to other threads so that they can be written to disk. These components are written in the C programming language. search: The search components provide a means to find relevant flows and the associated packets. A search query is parsed and represented as a search tree. Various search commands, written in C, are then used resolve this tree into a set of search results. The tree generation and search execution management components are written in python. interface: The PcapDB web interface is written in Python on the Django framework. It provides a series of pages, API's, and asynchronous tasks that allow the user to manage the capture system, perform searches, and retrieve results. Web page components are written in HTML,CSS and Javascript.

Ferrell, Paul↗

Formularity: Software for Automated Formula Assignment of Natural and Other Organic Matter from Ultrahigh-Resolution Mass Spectra

Ultrahigh-resolution mass spectrometry, such as Fourier transform ion-cyclotron resonance mass spectrometry (FT-ICR MS), can resolve thousands of molecular ions in complex organic matrices. A Compound Identification Algorithm (CIA) was previously developed for automated elemental formula assignment for natural organic matter (NOM). In this work we describe a user friendly interface for CIA, titled Formularity, which includes an additional functionality to perform search of formulas based on an Isotopic Pattern Algorithm (IPA). While CIA assigns elemental formulas for compounds containing C, H, O, N, S, and P, IPA is capable of assigning formulas for compounds containing other elements. We used halogenated organic compounds (HOC), a chemical class that is ubiquitous in nature as well as anthropogenic systems, as an example to demonstrate the capability of Formularity with IPA. A HOC standard mix was used to evaluate the identification confidence of IPA. The HOC spike in NOM and tap water were used to assess HOC identification in natural and anthropogenic matrices. Strategies for reconciliation of CIA and IPA assignments are discussed. Software and sample databases with documentation are freely available from the PNNL OMICS software repository https://omics.pnl.gov/software/formularity.

data analysis↗

Fragme∩t: An Open‐Source Framework for Multiscale Quantum Chemistry Based on Fragmentation

Fragment-based quantum chemistry offers a means to circumvent the nonlinear computational scaling of conventional electronic structure calculations, by partitioning a large calculation into smaller subsystems then considering the many-body interactions between them. Variants of this approach have been used to parameterize classical force fields and machine learning potentials, applications that benefit from interoperability between quantum chemistry codes. However, there is a dearth of software that provides interoperability yet is purpose-built to handle the combinatorial complexity of fragment-based calculations. To fill this void we introduce “Fragme∩t”, an open-source software application that provides a tool for community validation of fragment-based methods, a platform for developing new approximations, and a framework for analyzing many-body interactions. Fragme∩t includes algorithms for automatic fragment generation and structure modification, and for distance- and energy-based screening of the requisite subsystems. Checkpointing, database management, and parallelization are handled internally and results are archived in a portable database. Interfaces to various quantum chemistry engines are easy to write and exist already for Q-Chem, PySCF, xTB, Orca, CP2K, MRCC, Psi4, NWChem, GAMESS, and MOPAC. Applications reported here demonstrate parallel efficiencies around 96% on more than 1000 processors but also showcase that the code can handle large-scale protein fragmentation using only workstation hardware, all with a codebase that is designed to be usable by non-experts. Fragme∩t conforms to modern software engineering best practices and is built upon well established technologies including Python, SQLite, and Ray. The source code is available under the Apache 2.0 license.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Novel functional and distributed approaches to data analysis available in ROOT

The bright future of particle physics at the Energy and Intensity frontiers poses exciting challenges to the scientific software community. The traditional strategies for processing and analyzing data are evolving in order to (i) offer higher-level programming model approaches and (ii) exploit parallelism to cope with the ever increasing complexity and size of the datasets. This contribution describes how the ROOT framework, a cornerstone of software stacks dedicated to particle physics, is preparing to provide adequate solutions for the analysis of large amount of scientific data on parallel architectures. The functional approach to parallel data analysis provided with the ROOT TDataFrame interface is then characterized. The design choices behind this new interface are described also comparing with other widely adopted tools such as Pandas and Apache Spark. The programming model is illustrated highlighting the reduction of boilerplate code, composability of the actions and data transformations as well as the capabilities of dealing with different data sources such as ROOT, JSON, CSV or databases. Details are given about how the functional approach allows transparent implicit parallelization of the chain of operations specified by the user. The progress done in the field of distributed analysis is examined. In particular, the power of the integration of ROOT with Apache Spark via the PyROOT interface is shown. In addition, the building blocks for the expression of parallelism in ROOT are briefly characterized together with the structural changes applied in the building and testing infrastructure which were necessary to put them in production.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

Portals Reference Implementation v. 1.0

The Portals reference implementation is based on the Portals 4.X API, published by Sandia National Laboratories as a freely available public document. It is designed to be an implementation of the Portals Networking Application Programming Interface and is used by several other upper layer protocols like SHMEM, GASNet and MPI. It is implemented over existing networks, specifically Ethernet and InfiniBand networks. This implementation provides Portals networks functionality and serves as a software emulation of Portals compliant networking hardware. It can be used to develop software using the Portals API prior to the debut of Portals networking hardware, such as Bull’s BXI interconnect, as well as a substitute for portals hardware on development platforms that do not have Portals compliant hardware. The reference implementation provides new capabilities beyond that of a typical network, namely the ability to have messages matched in hardware in a way compatible with upper layer software such as MPI or SHMEM. It also offers methods of offloading network operations via triggered operations, which can be used to create offloaded collective operations. Specific details on the Portals API can be found at http://portals4.org.

Grant, RyanE.↗

ORNL/grit

Grit is a software library designed specifically for conducting particle-based Lagrangian simulations with CPU/GPUperformance portability. This library allows researchers and engineers to perform a wide range of simulations, including multiphase flow, and more. Grit employs Message Passing Interface (MPI) for distributed memory parallelism and Kokkos programming model for on-node shared memory parallelism with performance portability across different architectures of GPUs and multi-core/manycore CPUs.

Ge, Wenjun [Oak Ridge National Laboratory (ORNL), ↗

Unified differentiable digital twin for the IOTA/FAST facility

As the design complexity of modern accelerators grows, there is more interest in using advanced simulations that have fast execution time or produce insights about accelerator state. One notable example of additional information are gradients of physical observables with respect to design parameters produced by differentiable simulations. The IOTA/FAST facility has recently begun a program to implement and experimentally validate a unified start-to-end differentiable digital twin to serve as a virtual accelerator test stand, allowing for rapid prototyping of new software and experiments with minimal beam time costs. In this contribution we will discuss our plans and progress. Specifically, we will cover the selection and benchmarking of both physics and ML codes, the development of generic interfaces between device models and surrogate or physics-based sections, and the export of the parameters through either a deterministic event loop or a fully asynchronous EPICS soft input/output controller. We will also discuss challenges in model calibration and uncertainty quantification, as well as future plans to support larger proton accelerators like PIPII and Booster.

Kuklev, Nikita [Fermilab]↗

Computing Properties of Hadrons, Nuclei and Nuclear Matter from Quantum Chromodynamics

This project was part of a coordinated software development effort which the nuclear physics lattice QCD community pursues in order to ensure that lattice calculations can make optimal use of present, and forthcoming leadership-class and dedicated hardware, including those of the national laboratories, and prepares for the exploitation of future computational resources in the exascale era. The UW team improved and extended software libraries used in lattice QCD calculations related to multi-nucleon systems, enhanced production running codes related to load balancing multi-nucleon production on large-scale computing platforms, and developed SQLite (addressable database) interfaces to efficiently archive and analyze multi-nucleon data and developed a Mathematica interface for the SQLite databases.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Portals Reference Implementation v. 1.0

The Portals reference implementation is based on the Portals 4.X API, published by Sandia National Laboratories as a freely available public document. It is designed to be an implementation of the Portals Networking Application Programming Interface and is used by several other upper layer protocols like SHMEM, GASNet and MPI. It is implemented over existing networks, specifically Ethernet and InfiniBand networks. This implementation provides Portals networks functionality and serves as a software emulation of Portals compliant networking hardware. It can be used to develop software using the Portals API prior to the debut of Portals networking hardware, such as Bull’s BXI interconnect, as well as a substitute for portals hardware on development platforms that do not have Portals compliant hardware. The reference implementation provides new capabilities beyond that of a typical network, namely the ability to have messages matched in hardware in a way compatible with upper layer software such as MPI or SHMEM. It also offers methods of offloading network operations via triggered operations, which can be used to create offloaded collective operations. Specific details on the Portals API can be found at http://portals4.org.

Grant, Ryan E.↗

Overview of System Integration Analysis Activities for Integrated Waste Management

Spent nuclear fuel (SNF) generated by the current fleet of commercial nuclear reactors is being stored at the reactor sites in spent fuel pools (SFPs) and in dry independent spent fuel storage installations (ISFSIs). The US Department of Energy Office of Nuclear Energy (DOE-NE) is developing an Integrated Waste Management Program (IWMP) comprising a suite of options and supporting analyses to enable future informed choices. The IWMP is organized into the following five major areas: 1) Consent-Based Siting, 2) IWM Facilities and Equipment Concepts and Development, 3) Transportation Capability Analysis and Support, 4) Information Technology Solutions and Support, and 5) System Integration Analysis and Support. This paper discusses the activities ongoing in the IWMP System Integration Analysis and Support area. Two main areas of research in system integration are data and tools development, as well as system analysis assessments. One of the tools being developed in the system integration area is the Used Nuclear Fuel-Storage, Transportation & Disposal Analysis Resource and Data System (UNF-ST&DARDS) tool. It is being developed as a foundational resource for DOE-NE to manage SNF data, along with several compatible analysis tools for time-dependent characterization of SNF and related systems. UNF-ST&DARDS has the unparalleled ability to track SNF through the entire back end of the fuel cycle—from the time the fuel is discharged from a reactor through its disposal in a geological repository. UNF ST&DARDS interfaces with the SCALE code system for nuclear analysis and COBRA-SFS for thermal analysis. Another main tool being developed is the Next Generation System Analysis Model (NGSAM). NGSAM is an agent-based simulation software tool expressly designed to be capable of modeling the waste management system. NGSAM has been developed to enable informed decision-making by providing the capability of analyzing various potential system options for the management of SNF and HLW. Using NGSAM, system architecture analyses are being conducted to support the future deployment of a comprehensive nuclear waste management system that considers all major back-end aspects of the nuclear fuel cycle (i.e., transportation, storage, and disposal). System analysis assessments may investigate the implications of various strategies such as different acceptance rates, acceptance queues, facility capacities and options, standardized canisters, and different assumed system operation start dates. Recently, some system analysis effort has begun to look at how the waste management system might operate for advanced reactor fuel cycles.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Opdefender Network Monitoring And Control System

OpDefender is a new system designed to enhance the cyber security of control system networks. It accomplishes this by inspecting each network packet using a novel, patent-pending method that extends software defined networking into the application/ICS protocol layer. OpDefender consists of two key components: 1. Smart, “ICS-aware” network switches that analyze and filter network traffic in real time. 2. A network management human machine interface (HMI) that allows an operator to monitor and control network traffic in real time. The “ICS-aware” switches can serve as a drop-in replacement for typical network switches, or they can be used in conjunction with existing network switches. OpDefender is configured and controlled in real time via a custom-built, web-based HMI designed with the operator in mind.

Johnson, BriamE.↗