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As research increasingly relies on computational methods, the reliability of scientific results depends on the quality, reproducibility, and transparency of research software. Ensuring these qualities is critical for scientific integrity…
Continuous integration (CI) has become a ubiquitous practice in modern software development, with major code hosting services offering free automation on popular platforms. CI offers major benefits, as it enables detecting bugs in code…
High performance calculation is increasingly used within society. Previously reserved for an elite, based on large computing and storage infrastructures, it is now a core module for many companies. Indeed, high performance calculation makes…
The state-of-the-art for auditing and reproducing scientific applications on high-performance computing (HPC) systems is through a data provenance subsystem. While recent advances in data provenance lie in reducing the performance overhead…
Research shows that the global society as organized today, with our current technological and economic system, is impossible to sustain. We are living in the Anthropocene, an era in which human activities in highly industrialized countries…
Background: The development of scientific software applications is far from trivial, due to the constant increase in the necessary complexity of these applications, their increasing size, and their need for intensive maintenance and reuse.…
Recent High-Performance Computing (HPC) systems are facing important challenges, such as massive power consumption, while at the same time significantly under-utilized system resources. Given the power consumption trends, future systems…
The evolving landscape of scientific computing requires seamless transitions from experimental to production HPC environments for interactive workflows. This paper presents a structured transition pathway developed at OLCF that bridges the…
To reproduce eScience, several challenges need to be solved: scientific workflows need to be automated; the involved software versions need to be provided in an unambiguous way; input data needs to be easily accessible; High-Performance…
While researchers in both industry and academia are racing to build Quantum Computing (QC) platforms with viable performance and functionality, the environmental impacts of this endeavor, such as its carbon footprint, e-waste generation,…
The need for efficient and sustainable software to improve business and achieve goals cannot be over-emphasized. Sustainable digital services and product delivery cannot be achieved without embracing sustainable software design practices.…
The demand in computing power has never stopped growing over the years. Today, the performance of the most powerful systems exceeds the exascale and the number of petascale systems continues to grow. Unfortunately, this growth also goes…
This report records and discusses the Third Workshop on Sustainable Software for Science: Practice and Experiences (WSSSPE3). The report includes a description of the keynote presentation of the workshop, which served as an overview of…
The growing energy demands of HPC systems have made energy efficiency a critical concern for system developers and operators. However, HPC users are generally less aware of how these energy concerns influence the design, deployment, and…
In the dynamic field of Software Engineering (SE), where practice is constantly evolving and adapting to new technologies, conducting research is a daunting quest. This poses a challenge for researchers: how to stay relevant and effective…
Large-scale simulations play a central role in science and the industry. Several challenges occur when building simulation software, because simulations require complex software developed in a dynamic construction process. That is why…
Software is vital for the advancement of biology and medicine. Analysis of usage and impact metrics can help developers determine user and community engagement, justify additional funding, encourage additional use, identify unanticipated…
Build-time configuration and environment assumptions are hampering progress and usability in scientific software. That which would be utterly unacceptable in non-scientific software somehow passes for the norm in scientific packages. The…
Computational and data-enabled science and engineering are revolutionizing advances throughout science and society, at all scales of computing. For example, teams in the U.S. DOE Exascale Computing Project have been tackling new frontiers…
We discuss the challenges and propose research directions for using AI to revolutionize the development of high-performance computing (HPC) software. AI technologies, in particular large language models, have transformed every aspect of…