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We provide an overview of the software engineering efforts and their impact in QMCPACK, a production-level ab-initio Quantum Monte Carlo open-source code targeting high-performance computing (HPC) systems. Aspects included are: (i)…
The emergence of quantum computing has introduced a revolutionary paradigm capable of transforming numerous scientific and industrial sectors. Nevertheless, realizing the practical utilization of quantum software in real-world applications…
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…
The transition from large centralized complex control systems to distributed configurations that rely on a network of a very large number of interconnected simpler subsystems is ongoing and inevitable in many applications. It is attributed…
LLM-agents are increasingly used to accelerate the progress of scientific research. Yet a persistent bottleneck is data access: agents not only lack readily available tools for retrieval, but also have to work with unstrcutured,…
The software development process has evolved with respect to the problems in developing large and complex applications. There is a paradigm shift towards collaborative development, which necessitates the need to evaluate this approach. A…
Integrated circuits and electronic systems, as well as design technologies, are evolving at a great rate -- both quantitatively and qualitatively. Major developments include new interconnects and switching devices with atomic-scale…
Background. In the realm of software engineering, there are widely accepted guidelines for reporting and creating laboratory packages. Unfortunately, the landscape differs considerably in the emerging field of quantum computing. To the best…
This dissertation focuses on the design and the implementation of domain-specific compilers for linear algebra matrix equations. The development of efficient libraries for such equations, which lie at the heart of most software for…
How should software engineering be adapted for Computational Science (CS)? If we understood that, then we could better support software sustainability, verifiability, reproducibility, comprehension, and usability for CS community. For…
The amount of large-scale scientific computing software is dramatically increasing. In this work, we designed a new language, named feature query language (FQL), to collect and extract software features from a quick static code analysis. We…
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…
Astronomical software is now a fact of daily life for all hands-on members of our community. Purpose-built software for data reduction and modeling tasks becomes ever more critical as we handle larger amounts of data and simulations.…
Large language models (LLMs) are increasingly applied to scientific research, yet existing evaluations often fail to reflect the fine-grained capabilities required in practice. Most benchmarks are manually curated or domain-generic,…
Quantum computing is no longer only a scientific interest but is rapidly becoming an industrially available technology that can potentially overcome the limits of classical computation. Over the last years, all major companies have provided…
Agile methods have transformed the way software is developed, emphasizing active end-user involvement, tolerance to change, and evolutionary delivery of products. The first special issue on agile development described the methods as…
Modern heterogeneous System-on-Chip (SoC) devices integrate advanced components into a single package, offering powerful capabilities while also introducing significant complexity. To manage these sophisticated devices, firmware and…
We are research software engineers and team members in the Department of Software Engineering and Research at Sandia National Laboratories, an organization which aims to advance software engineering in the domain of computational science.…
Modern cyber-physical systems are operated by complex software that increasingly takes over safety-critical functions. Software enables rapid iterations and continuous delivery of new functionality that meets the ever-changing expectations…
Exoplanet science often involves using the system parameters of real exoplanets for tasks such as simulations, fitting routines, and target selection for proposals. Several exoplanet catalogues are already well established but often lack a…