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This project report attempts to evaluate the educational properties of the Python computer language, in practice. This is done by examining computer language evolution history, related scientific background work, the existing educational…
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that goes beyond simple quantities such…
Compilers are indispensable for transforming code written in high-level languages into performant machine code, but their general-purpose optimizations sometimes fall short. Domain experts might be aware of certain optimizations that the…
Programmability, performance portability, and resource efficiency have emerged as critical challenges in harnessing complex and diverse architectures today to obtain high performance and energy efficiency. While there is abundant research,…
In this paper, we introduce OWLAPY, a comprehensive Python framework for OWL ontology engineering. OWLAPY streamlines the creation, modification, and serialization of OWL 2 ontologies. It uniquely integrates native Python-based reasoners…
Symbolic computation systems suffer from memory inefficiencies due to redundant storage of structurally identical subexpressions, commonly known as expression swell, which degrades performance in both classical computer algebra and emerging…
This article explores the utilization of the Hadoop ecosystem as a polyglot big data processing platform, focusing on the integration of diverse computation and storage technologies and their potential advantages in certain computational…
As modern FPGAs evolve to include more het- erogeneous processing elements, such as ARM cores, it makes sense to consider these devices as processors first and FPGA accelerators second. As such, the conventional FPGA develop- ment…
Climate models must simulate hundreds of future scenarios for hundreds of years at coarse resolutions, and a handful of high-resolution decadal simulations to resolve localized extreme events. Using Oceananigans.jl, written from scratch in…
Scientific workflow systems are increasingly popular for expressing and executing complex data analysis pipelines over large datasets, as they offer reproducibility, dependability, and scalability of analyses by automatic parallelization on…
This paper introduces the design and implementation of PyOptInterface, a modeling language for mathematical optimization embedded in Python programming language. PyOptInterface uses lightweight and compact data structure to bridge…
Control system middle layers act as a co-ordination and communication bridge between end users, including operators, system experts, scientists, and experimental users, and the low-level control system interface. This article describes a…
Programmers may be hesitant to use declarative systems, because of the associated learning curve. In this paper, we present an API that integrates the IDP Knowledge Base system into the Python programming language. IDP is a state-of-the-art…
Containers are an emerging technology that hold promise for improving productivity and code portability in scientific computing. We examine Linux container technology for the distribution of a non-trivial scientific computing software stack…
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…
Probabilistic programming languages are valuable because they allow domain experts to express probabilistic models and inference algorithms without worrying about irrelevant details. However, for decades there remained an important and…
This conference centers on photoionized plasmas, and the tools necessary to understand them. One of the major goals of meetings held between developers of plasma codes is to identify sources of differences between various codes, and resolve…
Recent waves of technological transformation are reshaping work in uncertain and hard-to-predict ways. However, jobs at the forefront of the digitizing economy offer an early glimpse of these changes and leave rich activity traces. We…
The functional programming paradigm has a long and storied history, with its beginnings in the Lambda Calculus. In recent decades, pure functional languages such as Haskell have been shown to be highly effective in producing robust software…
Bayesian models of cognition have gained considerable traction in computational neuroscience and psychiatry. Their scopes are now expected to expand rapidly to artificial intelligence, providing general inference frameworks to support…