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This paper describes PlinyCompute, a system for development of high-performance, data-intensive, distributed computing tools and libraries. In the large, PlinyCompute presents the programmer with a very high-level, declarative interface,…

Matlab has been considered as a leader computational platform for many engineering fields. Well documented and reliable, Matlab presents as a great advantage its ability to increase the user productivity. However, Python and Octave are…

Context. The rise of Large Language Models (LLMs) has led to their widespread adoption in development pipelines. Goal. We empirically assess the energy efficiency of Python code generated by LLMs against human-written code and code…

The PySCF package has emerged as a powerful and flexible open-source platform for quantum chemistry simulations. However, the efficiency of electronic structure calculations can vary significantly depending on the choice of computational…

With the upcoming generation of telescopes, cluster scale strong gravitational lenses will act as an increasingly relevant probe of cosmology and dark matter. The better resolved data produced by current and future facilities requires…

This study introduces a novel software tool leveraging large language model (LLM) prompts, designed to automate the generation of academic articles from Python code a significant advancement in the fields of biomedical informatics and…

Array-like collection data structures are widely established in Python's scientific computing-ecosystem for high-performance computations. The structure maps well to regular, gridded lattice structures that are common to computational…

The principles of automation and innovation serve as foundational elements for advancement in contemporary science and technology. Here, we introduce Pygen, an automation platform designed to empower researchers, technologists, and…

Over the lifetime of a computing task, determining the maximum usage of random-access memory (RAM) on both the motherboard and on a graphical processing unit (GPU), as well as the utilization percentage of the central processing unit (CPU)…

Privacy-preserving computation techniques like homomorphic encryption (HE) and secure multi-party computation (SMPC) enhance data security by enabling processing on encrypted data. However, the significant computational and CPU-DRAM data…

The Python package fluidfft provides a common Python API for performing Fast Fourier Transforms (FFT) in sequential, in parallel and on GPU with different FFT libraries (FFTW, P3DFFT, PFFT, cuFFT). fluidfft is a comprehensive FFT framework…

Power awareness is fast becoming immensely important in computing, ranging from the traditional High Performance Computing applications, to the new generation of data centric workloads. In this work we describe our efforts towards a power…

The scale of scientific High Performance Computing (HPC) and High Throughput Computing (HTC) has increased significantly in recent years, and is becoming sensitive to total energy use and cost. Energy-efficiency has thus become an important…

Workflows are critical for scientific discovery. However, the sophistication, heterogeneity, and scale of workflows make building, testing, and optimizing them increasingly challenging. Furthermore, their complexity and heterogeneity make…

Recently, dynamically typed languages, such as Python, have gained unprecedented popularity. Although these languages alleviate the need for mandatory type annotations, types still play a critical role in program understanding and…

We present a slow control system to gather all relevant environment information necessary to effectively and reliably run an HPC (High Performance Computing) system at a high value over price ratio. The scalable and reliable overall concept…

Existing Python libraries and tools lack the ability to efficiently compute statistical test results for large datasets in the presence of missing values. This presents an issue as soon as constraints on runtime and memory availability…

Local governments, as part of 'smart city' initiatives and to promote interoperability, are increasingly incorporating open-source software into their data management, analysis, and visualisation workflows. Python, with its concise and…

High performance computing (HPC) devices is no longer exclusive for academic, R&D, or military purposes. The use of HPC device such as supercomputer now growing rapidly as some new area arise such as big data, and computer simulation. It…

Data is found everywhere, from health and human infrastructure to the surge of sensors and the proliferation of internet-connected devices. To meet this challenge, the data engineering field has expanded significantly in recent years in…