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Modern data centres are increasingly adopting containers to enhance power and performance efficiency. These data centres consist of multiple heterogeneous machines, each equipped with varying amounts of resources such as CPU, I/O, memory,…
Quantum computing (QC) introduces a novel mode of computation with the possibility of greater computational power that remains to be exploited - presenting exciting opportunities for high performance computing (HPC) applications. However,…
The integration of quantum computers within classical High-Performance Computing (HPC) infrastructures is receiving increasing attention, with the former expected to serve as accelerators for specific computational tasks. However, combining…
Context: Container data types are ubiquitous in computer programming, enabling developers to efficiently store and process collections of data with an easy-to-use programming interface. Many programming languages offer a variety of…
Measuring and analyzing the performance of software has reached a high complexity, caused by more advanced processor designs and the intricate interaction between user programs, the operating system, and the processor's microarchitecture.…
Life sciences research depends heavily on open-source academic software, yet many tools remain underused due to practical barriers. These include installation requirements that hinder adoption and limited developer resources for software…
This work elaborates on a High performance computing (HPC) architecture based on Simple Linux Utility for Resource Management (SLURM) [1] for deploying heterogeneous Large Language Models (LLMs) into a scalable inference engine. Dynamic…
Rosetta is a science platform for resource-intensive, interactive data analysis which runs user tasks as software containers. It is built on top of a novel architecture based on framing user tasks as microservices - independent and…
The modern datacenter's computing capabilities have far outstripped the applications running within and have become a hidden cost of doing business due to how software is architected and deployed. Resources are over-allocated to monolithic…
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)…
Scientific processes rely on software as an important tool for data acquisition, analysis, and discovery. Over the years sustainable software development practices have made progress in being considered as an integral component of research.…
The increasing growth of data volume, and the consequent explosion in demand for computational power, are affecting scientific computing, as shown by the rise of extreme data scientific workflows. As the need for computing power increases,…
Software development industries are increasingly adopting containers to enhance the scalability and flexibility of software applications. Security in containerized projects is a critical challenge that can lead to data breaches and…
This article describes a geometric partitioning software that can be used for quick computation of data partitions on many-core HPC machines. It is most suited for dynamic applications with load distributions that vary with time.…
Bin packing is a well studied problem involved in many applications. The classical bin packing problem is about minimising the number of bins and ignores how the bins are utilised. We focus in this paper, on a variant of bin packing that is…
Computational reproducibility is fundamental to trustworthy science, yet remains difficult to achieve in practice across various research workflows, including Jupyter notebooks published alongside scholarly articles. Environment drift,…
Many appplications in computational science are sufficiently compute-intensive that they depend on the power of parallel computing for viability. For all but the "embarrassingly parallel" problems, the performance depends upon the level of…
A computing solution combining the GNU Guix functional package manager with the Apptainer container system is presented. This approach provides fully declarative and reproducible software environments suitable for computational materials…
The scientific and research community has benefited greatly from containerized distributed High Throughput Computing (dHTC), both by enabling elastic scaling of user compute workloads to thousands of compute nodes, and by allowing for…
Scientific knowledge increasingly depends on complex computational processes where both hardware and software layers can influence research outcomes. As computational complexity grows, classical-quantum integration provides a lens for…