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In this paper we discuss the theory used in the design of an open source lightmorphic signatures analysis toolkit (LSAT). In addition to providing a core functionality, the software package enables specific optimizations with its modular…
The Open Knowledgebase of Interatomic Models (OpenKIM) project is a framework intended to facilitate access to standardized implementations of interatomic models for molecular simulations along with computational protocols to evaluate them.…
Procedural materials, represented as functional node graphs, are ubiquitous in computer graphics for photorealistic material appearance design. They allow users to perform intuitive and precise editing to achieve desired visual appearances.…
Reliable parameter extraction from experimental data is central to quantitative analysis in spectroscopy, diffraction, photoluminescence, chromatography, microscopy, and time-resolved measurements. We present FitED, a Python-based desktop…
Intelligent document processing pipelines extract structured entities (tables, images, and text) from documents for use in downstream systems such as knowledge bases, retrieval-augmented generation, and analytics. A persistent limitation of…
Tomographic imaging has benefited from advances in X-ray sources, detectors and optics to enable novel observations in science, engineering and medicine. These advances have come with a dramatic increase of input data in the form of faster…
To address the challenge of performance analysis on the US DOE's forthcoming exascale supercomputers, Rice University has been extending its HPCToolkit performance tools to support measurement and analysis of GPU-accelerated applications.…
Due to their chemical and structural diversity, nanoporous materials can be used in a wide variety of applications, including fluid separation, gas storage, heterogeneous catalysis, drug delivery, etc. Given the large and rapidly increasing…
The c2x code fills two distinct roles. Its first role is as a converter between the binary format .check files from the Castep electronic structure code and various visualisation programs. Its second role is to manipulate and analyse the…
We introduce SurfFlow, an open-source high-throughput workflow package designed for automated first-principles calculations of surface energies in arbitrary crystals. Our package offers a comprehensive solution capable of handling…
Purpose: To develop an ESPIRiT-based method to estimate coil sensitivities with image phase as a building block for efficient and robust image reconstruction with phase constraints. Theory and Methods: ESPIRiT is a new framework for…
The software approach to developing Digital Signal Processing (DSP) applications brings some great features such as flexibility, re-usability of resources and easy upgrading of applications. However, it requires long and tedious tests and…
Defects are a universal feature of crystalline solids, dictating the key properties and performance of many functional materials. Given their crucial importance yet inherent difficulty in measuring experimentally, computational methods…
Detecting performance issues due to suboptimal code during the development process can be a daunting task, especially when it comes to localizing them after noticing performance degradation after deployment. Static analysis has the…
Achieving fine-grained and structurally sound controllability is a cornerstone of advanced visual generation. Existing part-based frameworks treat user-provided parts as an unordered set and therefore ignore their intrinsic spatial and…
VST--Tube is a new software package designed to process optical astronomical images. It is an automated pipeline to go from the raw exposures to fully calibrated co-added images, and to extract catalogs with aperture and PSF photometry. A…
JETSPIN is an open-source computer program specifically designed to simulate the electrospinning process of nanofibers. This manual provides an overview of JETSPIN, focusing primarily on its structure, parallel implementations,…
Scientific computing requires handling large linear models, which are often composed of structured matrices. With increasing model size, dense representations quickly become infeasible to compute or store. Matrix-free implementations are…
Homomorphic encryption (HE) is a practical approach to secure computation over encrypted data. However, writing programs with efficient HE implementations remains the purview of experts. A difficult barrier for programmability is that…
ePSproc provides codes for post-processing results from ePolyScat (ePS), a suite of codes for the calculation of quantum scattering problems, developed and released by Luchesse \& co-workers (Gianturco et al. 1994)(Natalense and Lucchese…