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MiMiC is a flexible and efficient framework for multiscale simulations in which different subsystems are treated by individual client programs. In this work, we present a new interface with OpenMM to be used as an MM client program and we…
In the field of computational science and engineering, workflows often entail the application of various software, for instance, for simulation or pre- and postprocessing. Typically, these components have to be combined in arbitrarily…
We present MuMax, a general-purpose micromagnetic simulation tool running on Graphical Processing Units (GPUs). MuMax is designed for high performance computations and specifically targets large simulations. In that case speedups of over a…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
Many interesting phenomena are characterized by the complex interaction of different physical processes, each often best modeled numerically via a specific approach. In this paper, we present the design and implementation of an…
The study of the ethical impact of AI and the design of trustworthy systems needs the analysis of the scenarios where AI systems are used, which is related to the software engineering concept of "use case" and the "intended purpose" legal…
We demonstrate that for a broad class of physical systems that can be described using classical field theory, automated runtime translation of the physical equations to parallelized finite-element numerical simulation code is feasible. This…
Simulations and inversions of electromagnetic geophysical data are paramount for discerning meaningful information about the subsurface from these data. Depending on the nature of the source electromagnetic experiments may be classified as…
Literate computing has emerged as an important tool for computational studies and open science, with growing folklore of best practices. In this work, we report two case studies - one in computational magnetism and another in computational…
Fidimag is an open-source scientific code for the study of magnetic materials at the nano- or micro-scale using either atomistic or finite difference micromagnetic simulations, which are based on solving the Landau-Lifshitz-Gilbert…
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…
The Python--elsA user interface of the elsA cfd (Computational Fluid Dynamics) software has been developed to allow users to specify simulations with confidence, through a global context of description objects grouped inside scripts. The…
Simulation is a foundational tool for the analysis and testing of cyber-physical systems (CPS), underpinning activities such as algorithm development, runtime monitoring, and system verification. As CPS grow in complexity and scale,…
MuSim is a new user-friendly program designed to interface to many different particle simulation codes, regardless of their data formats or geometry descriptions. It presents the user with a compelling graphical user interface that includes…
Programming robots is a complicated and time-consuming task. A robot is essentially a real-time, distributed embedded system. Often, control and communication paths within the system are tightly coupled to the actual physical configuration…
An introductory formal languages course exposes advanced undergraduate and early graduate students to automata theory, grammars, constructive proofs, computability, and decidability. Programming students find these topics to be challenging…
Educational simulations have long been recognized as powerful tools for enhancing learning outcomes, yet their creation has traditionally required substantial resources and technical expertise. This paper introduces MicroSims a novel…
We provided a concise and self-contained introduction to molecular dynamics (MD) simulation, which involves a body of fundamentals needed for all MD users. The associated computer code, simulating a gas of classical particles interacting…
MiMiC is a framework for performing multiscale simulations in which loosely coupled external programs describe individual subsystems at different resolutions and levels of theory. To make it highly efficient and flexible, we adopt an…
We describe a novel, interdisciplinary, computational methods course that uses Python and associated numerical and visualization libraries to enable students to implement simulations for a number of different course modules. Problems in…