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R packages are the fundamental units of reproducible code in R, providing a mechanism for distributing user-developed code, documentation, and data. Docker is a virtualization technology that allows applications and their dependencies to be…
PLUMED is an open-source software package that is widely used for analyzing and enhancing molecular dynamics simulations that works in conjunction with most available molecular dynamics softwares. While the computational cost of PLUMED…
Active flow control (AFC) involves manipulating fluid flow over time to achieve a desired performance or efficiency. AFC, as a sequential optimisation task, can benefit from utilising Reinforcement Learning (RL) for dynamic optimisation. In…
High performance computing data is surging fast into the exabyte-scale world, where tape libraries are the main platform for long-term durable data storage besides high-cost DNA. Tape libraries are extremely hard to model, but accurate…
Simulation of the intermediate levels of disorder found in multi-component multi-sublattice systems in various functional materials is a challenging issue, even for state-of-the-art methodologies based on first-principles calculation. Here,…
Enhancing sampling and analyzing simulations are central issues in molecular simulation. Recently, we introduced PLUMED, an open-source plug-in that provides some of the most popular molecular dynamics (MD) codes with implementations of a…
HYPERTILING is a high-performance Python library for the generation and visualization of regular hyperbolic lattices embedded in the Poincar\'e disk model. Using highly optimized, efficient algorithms, hyperbolic tilings with millions of…
We introduce Diffuse, a system that dynamically performs task and kernel fusion in distributed, task-based runtime systems. The key component of Diffuse is an intermediate representation of distributed computation that enables the necessary…
Spacely is an open-source framework for the post-silicon validation of analog, digital, and mixed-signal ASICs (Application-Specific Integrated Circuits) which maximizes the reuse of hardware and software, reducing the time taken to achieve…
Multiscale and multiphysics applications are now commonplace, and many researchers focus on combining existing models to construct combined multiscale models. Here we present a concise review of multiscale applications and their source…
This paper presents an open-source, lightweight, yet comprehensive software framework, named RPC, which integrates physics-based simulators, planning and control libraries, debugging tools, and a user-friendly operator interface. RPC…
Extreme-scale computational science increasingly demands multiscale and multiphysics formulations. Combining software developed by independent groups is imperative: no single team has resources for all predictive science and decision…
PyPose is an open-source library for robot learning. It combines a learning-based approach with physics-based optimization, which enables seamless end-to-end robot learning. It has been used in many tasks due to its meticulously designed…
ArQTiC is an open-source, full-stack software package built for the simulations of materials on quantum computers. It currently can simulate materials that can be modeled by any Hamiltonian derived from a generic, one-dimensional,…
Merlin++ is a C++ charged-particle tracking library developed for the simulation and analysis of complex beam dynamics within high energy particle accelerators. Accurate simulation and analysis of particle dynamics is an essential part of…
Most existing implementations of multiple precision arithmetic demand that the user sets the precision {\em a priori}. Some libraries are said adaptable in the sense that they dynamically change the precision of each intermediate operation…
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…
The multi-GPU open-source package QCDGPU for lattice Monte Carlo simulations of pure SU(N) gluodynamics in external magnetic field at finite temperature and O(N) model is developed. The code is implemented in OpenCL, tested on AMD and…
Tangible User Interfaces (TUI) for human--computer interaction (HCI) provide the user with physical representations of digital information with the aim to overcome the limitations of screen-based interfaces. Although many compelling…
Scientific computing can in some sense be distilled to the execution of an application - or rather sets of applications which are combined into complex workflows. Due to the complexity and number both of scientific packages as well as…