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A reliable and user-friendly characterisation of nano-objects in a target material is presented here in the form of a software data analysis package for interpreting small-angle X-ray scattering (SAXS) patterns. When provided with data on…
We introduce the Salesforce CausalAI Library, an open-source library for causal analysis using observational data. It supports causal discovery and causal inference for tabular and time series data, of discrete, continuous and heterogeneous…
scida is a Python package for reading and analyzing large scientific data sets with support for various cosmological and galaxy formation simulations out-of-the-box. Data access is provided through a hierarchical dictionary-like data…
The frequency with which spreadsheets are used and the associated risk is well known. Many tools and techniques have been developed which help reduce risks associate with creating and maintaining spreadsheet. However, little consideration…
preCICE is a free/open-source coupling library. It enables creating partitioned multi-physics simulations by gluing together separate software packages. This paper summarizes the development efforts in preCICE of the past five years. During…
We are focusing on bound constrained global optimization problems, whose objective functions are computationally expensive black-box functions and have multiple local minima. The recently popular Metric Stochastic Response Surface (MSRS)…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
We document major new features and improvements of FlexibleSUSY, a Mathematica and C++ package with a dependency on the external package SARAH, that generates fast and precise spectrum generators. The extensions presented here significantly…
Sparse linear algebra is central to many scientific programs, yet compilers fail to optimize it well. High-performance libraries are available, but adoption costs are significant. Moreover, libraries tie programs into vendor-specific…
High-level synthesis (HLS) tools have brought FPGA development into the mainstream, by allowing programmers to design architectures using familiar languages such as C, C++, and OpenCL. While the move to these languages has brought…
Atomic-level simulations are widely used to study biomolecules and their dynamics. A common goal in such studies is to compare simulations of a molecular system under several conditions -- for example, with various mutations or bound…
Most particle induced X-ray emission (PIXE) data analysis codes are not focused on handling multilayered samples. We have developed an open-source library called "LibCPIXE", for PIXE data analysis. It is written in standard C and implements…
The proliferation of open-source scientific software for science and research presents opportunities and challenges. In this paper, we introduce the SciCat dataset -- a comprehensive collection of Free-Libre Open Source Software (FLOSS)…
AsaPy is a custom-made Python library designed to simplify and optimize the analysis of aerospace simulation data. Instead of introducing new methodologies, it excels in combining various established techniques, creating a unified,…
We present the SLIM (https://github.com/slimgroup) open-source software framework for computational geophysics, and more generally, inverse problems based on the wave-equation (e.g., medical ultrasound). We developed a software environment…
This paper provides the description of a novel, multi-purpose spline library. In accordance with the increasingly diverse modes of usage of splines, it is multi-purpose in the sense that it supports geometry representation, finite element…
Numerical simulations of flows are required for numerous applications, and are usually carried out using shallow water equations. We describe the FullSWOF software which is based on up-to-date finite volume methods and well-balanced schemes…
We introduce FlexibleSUSY, a Mathematica and C++ package, which generates a fast, precise C++ spectrum generator for any SUSY model specified by the user. The generated code is designed with both speed and modularity in mind, making it easy…
Although many active scientific codes use modern Fortran, most contemporary scientific software "libraries" are implemented in C and C++. Providing their numerical, algorithmic, or data management features to Fortran codes requires writing…
ISICS, originally a C language program for calculating K-, L- and M-shell ionization and X-ray production cross sections from ECPSSR and PWBA theory, has been reengineered into a C++ language class, named ISICSoo. The new software design…