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We present a set of programming tools (classes and functions written in C++ and based on Message Passing Interface) for fast development of generic parallel (and non-parallel) lattice simulations. They are collectively called MDP 1.2. These…
High Performance Computing is often performed on scarce and shared computing resources. To ensure computers are used to their full capacity, administrators often incentivize large workloads that are not possible on smaller systems.…
The transport and manipulation of particles and cells in microfluidic devices has become a core methodology in domains ranging from molecular biology to manufacturing and drug design. The rational design and operation of such devices can…
We present an open-source software package called "Hamiltonian Open Quantum System Toolkit" (HOQST), a collection of tools for the investigation of open quantum system dynamics in Hamiltonian quantum computing, including both quantum…
Computational Science on large high performance computing resources is hampered by the complexity of these systems. Much of this complexity is due to low-level details on these resources that are exposed to the application and the end user.…
Decision making in uncertain scenarios is an ubiquitous challenge in real world systems. Tools to deal with this challenge include simulations to gather information and statistical emulation to quantify uncertainty. The machine learning…
High-performance scientific applications require more and more compute power. The concurrent use of multiple distributed compute resources is vital for making scientific progress. The resulting distributed system, a so-called Jungle…
We present QDK/Chemistry, a software toolkit for quantum chemistry workflows targeting quantum computers. The toolkit addresses a key challenge in the field: while quantum algorithms for chemistry have matured considerably, the…
CHEMSMART (Chemistry Simulation and Modeling Automation Toolkit) is an open-source, Python-based framework designed to streamline quantum chemistry workflows for homogeneous catalysis and molecular modeling. By integrating job preparation,…
Cloud providers usually offer diverse types of hardware for their users. Customers exploit this option to deploy cloud instances featuring GPUs, FPGAs, architectures other than x86 (e.g., ARM, IBM Power8), or featuring certain specific…
When using multiple software tools to analyze, visualize, or optimize models in MBSE, it is often tedious and error-prone to manually coordinate the execution of these tools and to retain their respective input and output data for later…
Large-scale distributed computing infrastructures such as the Worldwide LHC Computing Grid (WLCG) require comprehensive simulation tools for evaluating performance, testing new algorithms, and optimizing resource allocation strategies.…
The rapid expansion of the open-source language model landscape presents an opportunity to merge the competencies of these model checkpoints by combining their parameters. Advances in transfer learning, the process of fine-tuning pretrained…
In the rapidly evolving and maturing field of robotics, computer simulation has become an invaluable tool in the design process. Webots, a state-of-the-art robotics simulator, is often the software of choice for robotics research. Even so,…
When designing simulation models, it is favourable to reuse existing models as far as possible to reduce the effort from the first idea to simulation results. Thanks to the OMNeT++ community, there are several toolboxes available covering a…
Many scientific problems require multiple distinct computational tasks to be executed in order to achieve a desired solution. We introduce the Ensemble Toolkit (EnTK) to address the challenges of scale, diversity and reliability they pose.…
In situ approaches can accelerate the pace of scientific discoveries by allowing scientists to perform data analysis at simulation time. Current in situ workflow systems, however, face challenges in handling the growing complexity and…
Multi-Party Computation in the Head (MPCitH) algorithms are appealing candidates in the additional US NIST standardization rounds for Post-Quantum Cryptography (PQC) with respect to key sizes and mathematical hardness assumptions. However,…
The challenges expected for the next era of the Large Hadron Collider (LHC), both in terms of storage and computing resources, provide LHC experiments with a strong motivation for evaluating ways of rethinking their computing models at many…
Open material databases storing hundreds of thousands of material structures and their corresponding properties have become the cornerstone of modern computational materials science. Yet, the raw outputs of the simulations, such as the…