Related papers: TAPsolver: A Python package for the simulation and…

In several industrial applications, such as crystallization, pollution control, and flow assurance, an accurate understanding of the aqueous electrolyte solutions is crucial. Electrolyte equilibrium calculation contributes with the design…

Optimization on manifolds is a class of methods for optimization of an objective function, subject to constraints which are smooth, in the sense that the set of points which satisfy the constraints admits the structure of a differentiable…

There are numerous approaches to building analysis applications across the high-energy physics community. Among them are Python-based, or at least Python-driven, analysis workflows. We aim to ease the adoption of a Python-based analysis…

The Python package teareduce has been developed to support teaching activities related to the reduction of astronomical data. Specifically, it serves as instructional material for students participating in practical classes on the…

A Python package for post-processing of plane two-dimensional data from computational fluid dynamics simulations is presented. The package, called turbulucid, provides means for scripted, reproducible analysis of large simulation campaigns…

This paper describes the algorithms, features and implementation of PyDEC, a Python library for computations related to the discretization of exterior calculus. PyDEC facilitates inquiry into both physical problems on manifolds as well as…

THERMINATOR is a Monte Carlo event generator designed for studying of particle production in relativistic heavy-ion collisions performed at such experimental facilities as the SPS, RHIC, or LHC. The program implements thermal models of…

A new radiation solver, RAPRAL (RAdiation Prediction based on RAy tracing and Line-by-line) implemented in C++, is developed for simulating high-temperature thermochemical nonequilibrium radiative processes. RAPRAL integrates detailed…

We present Decapodes, a diagrammatic tool for representing, composing, and solving partial differential equations. Decapodes provides an intuitive diagrammatic representation of the relationships between variables in a system of equations,…

Convex polyhedral abstractions of logic programs have been found very useful in deriving numeric relationships between program arguments in order to prove program properties and in other areas such as termination and complexity analysis. We…

We present CONAN (COde for exoplaNet ANalysis), an open-source Python package for comprehensive analyses of exoplanetary systems. It provides a unified Bayesian framework to simultaneously analyze diverse exoplanet datasets to derive global…

The Atomic Simulation Recipes (ASR) is an open source Python framework for working with atomistic materials simulations in an efficient and sustainable way that is ideally suited for high-throughput projects. Central to ASR is the concept…

We present a novel computational paradigm for process design in manufacturing processes that incorporates simulation responses to optimize manufacturing process parameters in high-dimensional temporal and spatial design spaces. We developed…

Scenario Description Languages (SDLs) provide structured, interpretable embeddings that represent traffic scenarios encountered by autonomous vehicles (AVs), supporting key tasks such as scenario similarity searches and edge case detection…

We present \code{phaser}, an open-source Python package that provides a unified interface to both conventional and gradient descent-based ptychographic algorithms. Features such as mixed-state probe, probe position correction, and…

Data volumes and rates of research infrastructures will continue to increase in the upcoming years and impact how we interact with their final data products. Little of the processed data can be directly investigated and most of it will be…

This article proposes a novel high-performance computing approach for the prediction of the temperature field in powder bed fusion (PBF) additive manufacturing processes. In contrast to many existing approaches to part-scale simulations,…

Accurately modeling chemical reactions in molecular dynamics simulations requires detailed pre- and post-reaction templates, often created through labor-intensive manual workflows. This work introduces a Python-based algorithm that…

WaveTrain is an open-source software for numerical simulations of chain-like quantum systems with nearest-neighbor (NN) interactions only. The Python package is centered around tensor train (TT, or matrix product) format representations of…

Thermal Tracks is a Python-based statistical framework for analyzing protein thermal stability data that overcomes key limitations of existing thermal proteome profiling (TPP) work-flows. Unlike standard approaches that assume sigmoidal…