Related papers: EDA: EXAFS Data Analysis software package

In the Exa-Dune project we have developed, implemented and optimised numerical algorithms and software for the scalable solution of partial differential equations (PDEs) on future exascale systems exhibiting a heterogeneous massively…

Data assimilation (DA) estimates a dynamical system's state from noisy observations. Recent generative models like the ensemble score filter (EnSF) improve DA in high-dimensional nonlinear settings but are computationally expensive. We…

This article presents an application developed for electronically managing and analyzing assessment data for ABET accreditation purposes using Microsoft Access. It facilitates the data entry, analysis and record-keeping for criterion 3 and…

Data assimilation (DA) in the geophysical sciences remains the cornerstone of robust forecasts from numerical models. Indeed, DA plays a crucial role in the quality of numerical weather prediction, and is a crucial building block that has…

Estimation of distribution algorithms (EDAs) constitute a new branch of evolutionary optimization algorithms, providing effective and efficient optimization performance in a variety of research areas. Recent studies have proposed new EDAs…

We present the DTFE public software, a code for reconstructing fields from a discrete set of samples/measurements using the maximum of information contained in the point distribution. The code is written in C++ using the CGAL library and is…

Density functional theory (DFT) stands as a cornerstone method in computational quantum chemistry and materials science due to its remarkable versatility and scalability. Yet, it suffers from limitations in accuracy, particularly when…

This document is one of the deliverable reports created for the ESCAPE project. ESCAPE stands for Energy-efficient Scalable Algorithms for Weather Prediction at Exascale. The project develops world-class, extreme-scale computing…

This paper explores the application of functional data analysis (FDA) as a means to study the dynamics of software evolution in the open source context. Several challenges in analyzing the data from software projects are discussed, an…

For one to guarantee higher-quality software development processes, risk management is essential. Furthermore, risks are those that could negatively impact an organization's operations or a project's progress. The appropriate prioritisation…

The contribution of static and thermal disorder is one of the largest challenges for the accurate determination of the atomic structure from the extended X-ray absorption fine structure (EXAFS). Although there are a number of generally…

The Electron Energy-Loss Spectroscopy (EELS) and X-ray Absorption Spectroscopy (XAS) database has been completely rewritten, with an improved design, user interface and a number of new tools. The database is accessible at https://eelsdb.eu/…

In this thesis we investigate high throughput computational methods for processing large quantities of data collected from synchrotrons and their application to spectral analysis of powder diffraction data. We also present the main product…

Functional Data Analysis (FDA) is an extension of traditional data analysis to functional data, for example spectra, temporal series, spatio-temporal images, gesture recognition data, etc. Functional data are rarely known in practice;…

Software testing uses wide range of different tools to enhance the complicated process of defining quality of the system under test. Formal Concept Analysis (FCA) provides us with algorithms of deriving formal ontology from a set of objects…

The data analysis software (DAS) for VLT ESPRESSO is aimed to set a new benchmark in the treatment of spectroscopic data towards the extremely-large-telescope era, providing carefully designed, fully interactive recipes to take care of…

DDSCAT.5a is a freely available software package which applies the "discrete dipole approximation" (DDA) to calculate scattering and absorption of electromagnetic waves by targets with arbitrary geometries and complex refractive index. The…

Estimation of distribution algorithms (EDAs) provide a distribution - based approach for optimization which adapts its probability distribution during the run of the algorithm. We contribute to the theoretical understanding of EDAs and…

In recent years, dataframe libraries, such as pandas have exploded in popularity. Due to their flexibility, they are increasingly used in ad-hoc exploratory data analysis (EDA) workloads. These workloads are diverse, including custom…

exa-AMD is a Python-based application designed to accelerate the discovery and design of functional materials by integrating AI/ML tools, materials databases, and quantum mechanical calculations into scalable, high-performance workflows.…