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Collective operations are cornerstones of both HPC applications and large-scale AI training and inference, yet benchmarking them in a systematic and reproducible way remains difficult on modern systems due to the complexity of their…
Expert prior elicitation plays a critical role in Bayesian analysis by enabling the specification of prior distributions that reflect domain knowledge. However, expert knowledge often refers to observable quantities rather than directly to…
Distributed quantum computing (DQC) is a promising proposal for overcoming the scalability challenges of quantum computing. However, the evaluation of DQC hardware and software is difficult due to the relative dearth of classical simulation…
qcombo is a Python package for the symbolic evaluation of commutators between general quantum many-body operators expressed in normal-ordered form using the generalized Wick theorem. The package provides an automated and systematic…
Cosmological simulations are the key tool for investigating the different processes involved in the formation of the universe from small initial density perturbations to galaxies and clusters of galaxies observed today. The identification…
Automated searches for strong gravitational lensing in optical imaging survey datasets often employ machine learning and deep learning approaches. These techniques require more example systems to train the algorithms than have presently…
This paper presents a lightweight, open-source and high-performance python package for solving peridynamics problems in solid mechanics. The development of this solver is motivated by the need for fast analysis tools to achieve the large…
VISPA is a novel development environment for high energy physics analyses, based on a combination of graphical and textual steering. The primary aim of VISPA is to support physicists in prototyping, performing, and verifying a data analysis…
Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of…
In non-linear systems, where explicit analytic solutions usually can't be found, visualisation is a powerful approach which can give insights into the dynamical behaviour of models; it is also crucial for teaching this area of mathematics.…
PyPartMC is a Pythonic interface to PartMC, a stochastic, particle-resolved aerosol model implemented in Fortran. Both PyPartMC and PartMC are free, libre, and open-source. PyPartMC reduces the number of steps and mitigates the effort…
$\texttt{PyCosmo}$ is a Python-based framework for the fast computation of cosmological model predictions. One of its core features is the symbolic representation of the Einstein-Boltzmann system of equations. Efficient $\texttt{C/C++}$…
We present an open-source simulation framework for optically detected magnetic resonance, developed in Python. The framework allows users to construct, manipulate, and evolve multipartite quantum systems that consist of spins and electronic…
A recently introduced text classifier, called SS3, has obtained state-of-the-art performance on the CLEF's eRisk tasks. SS3 was created to deal with risk detection over text streams and, therefore, not only supports incremental training and…
Accurate visualization of double star astrometric data is essential for effective analysis and interpretation. This article presents a Python toolkit designed for astronomers who need to plot measurements from diverse sources -- historical,…
Qhronology is a novel scientific-computing package for studying quantum models of closed timelike curves (CTCs) and simulating general quantum information processing and computation. Written in Python, the program provides a comprehensive…
DADApy is a python software package for analysing and characterising high-dimensional data manifolds. It provides methods for estimating the intrinsic dimension and the probability density, for performing density-based clustering and for…
Research into the processes of photoionised nebulae plays a significant part in our understanding of stellar evolution. It is extremely difficult to visually represent or model ionised nebula, requiring astronomers to employ sophisticated…
Dynamic programming (DP) is a fundamental and powerful algorithmic paradigm taught in most undergraduate (and many graduate) algorithms classes. DP problems are challenging for many computer science students because they require identifying…
We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…