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Many scientific-software projects test their codes inadequately, or not at all. Despite its well-known benefits, adopting routine testing is often not easy. Development teams may have doubts about establishing effective test procedures,…

The Geant4 toolkit is the standard for simulating the passage of particles through matter, but its conventional architecture often requires users to modify and recompile C++ code to alter fundamental simulation parameters such as geometry,…

Multi-dimensional arrays are ubiquitous in high-performance computing (HPC), but their absence from the C++ language standard is a long-standing and well-known limitation of their use for HPC. This paper describes the design and…

The scaling of large language models (LLMs) is currently bottlenecked by the rigidity of distributed programming. While high-performance libraries like CuBLAS and NCCL provide optimized primitives, they lack the flexibility required for…

We present a complete set of Fortran 90 modules that can be used to write very compact, efficient, and high level QCD programs. The modules define fields (gauge, fermi, generators, complex, and real fields) as abstract data types, together…

A large part of modern research, especially in the broad field of complex systems, relies on the numerical integration of PDEs, with and without stochastic noise. This is usually done with eiher in-house made codes or external packages like…

The numerical simulation of the diffusion MRI signal arising from complex tissue micro-structures is helpful for understanding and interpreting imaging data as well as for designing and optimizing MRI sequences. The discretization of the…

Fluid flow simulation is a highly active area with applications in a wide range of engineering problems and interactive systems. Meshless methods like the Moving Particle Semi-implicit (MPS) are a great alternative to deal efficiently with…

Direct Numerical Simulations (DNS) of the Navier Stokes equations is an invaluable research tool in fluid dynamics. Still, there are few publicly available research codes and, due to the heavy number crunching implied, available codes are…

We propose extensions to Fortran which integrate forward and reverse Automatic Differentiation (AD) directly into the programming model. Irrespective of implementation technology, embedding AD constructs directly into the language extends…

Many numerical simulation tools have been developed and are on the market, but there is still a strong need for appropriate tools capable of simulating multi-field problems, especially in aeroacoustics. Therefore, openCFS provides an…

This paper presents FLASH 1.0, a C++-based software framework for rapid parallel deployment and enhancing host code portability in heterogeneous computing. FLASH takes a novel approach in describing kernels and dynamically dispatching them…

Algorithmic formulations of GPU programs provide a high-level alternative to device-specific code by expressing computations as compositions of well-defined parallel primitives (e.g., map, sort, reduce), rather than through handcrafted GPU…

All major weather and climate applications are currently developed using languages such as Fortran or C++. This is typical in the domain of high performance computing (HPC), where efficient execution is an important concern. Unfortunately,…

Fortran is the lingua franca of HPC code development and as such it is crucial that we as a community have open source Fortran compilers capable of generating high performance executables. Flang is LLVM's Fortran compiler and leverages MLIR…

FLASH is a publicly available high performance application code which has evolved into a modular, extensible software system from a collection of unconnected legacy codes. FLASH has been successful because its capabilities have been driven…

Multi-dimensional Fourier transforms are key mathematical building blocks that appear in a wide range of applications from materials science, physics, chemistry and even machine learning. Over the past years, a multitude of software…

Deep neural networks (DNNs) have been widely used to solve partial differential equations (PDEs) in recent years. In this work, a novel deep learning-based framework named Particle Weak-form based Neural Networks (ParticleWNN) is developed…

DDscat.C++ 7.3.0 is a freely available open-source C++ software package applying the "discrete dipole approximation" (DDA) to calculate scattering and absorption of electromagnetic waves by targets with arbitrary geometries and a complex…

A major challenge in the deployment of scientific software solutions is the adaptation of research prototypes to production-grade code. While high-level languages like MATLAB are useful for rapid prototyping, they lack the resource…