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We present POLO --- a C++ library for large-scale parallel optimization research that emphasizes ease-of-use, flexibility and efficiency in algorithm design. It uses multiple inheritance and template programming to decompose algorithms into…
We introduce MuJoCo MPC (MJPC), an open-source, interactive application and software framework for real-time predictive control, based on MuJoCo physics. MJPC allows the user to easily author and solve complex robotics tasks, and currently…
There are many science applications that require scalable task-level parallelism and support for flexible execution and coupling of ensembles of simulations. Most high-performance system software and middleware, however, are designed to…
Coupled cluster Green's function (GFCC) calculation has drawn much attention in the recent years for targeting the molecular and material electronic structure problems from a many body perspective in a systematically improvable way.…
Background and Objective: Computational ultrasound imaging has become a well-established methodology in the ultrasound community. Simulations of ultrasound sequences and images allow the study of innovative techniques in terms of emission…
Robotic systems are typically composed of various subsystems, such as localization and navigation, each encompassing numerous configurable components (e.g., selecting different planning algorithms). Once an algorithm has been selected for a…
ergodicity is an open-source Python library for computational work on stochastic dynamics, with particular emphasis on non-ergodicity, time-average behavior, heavy-tailed processes, and decision making under uncertainty. The package brings…
In critical software engineering, structured assurance cases (ACs) are used to demonstrate how key properties (e.g., safety, security) are supported by evidence artifacts (e.g., test results, proofs). ACs can also be studied as formal…
The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…
CP2K is a versatile open-source software package for simulations across a wide range of atomistic systems, from isolated molecules in the gas phase to low-dimensional functional materials and interfaces, as well as highly symmetric…
The simulation and parameter optimization of coupled ocean circulation and ecosystem models in three space dimensions is one of the most challenging tasks in numerical climate research. Here we present a scientific toolkit that aims at…
Advanced ultrasound computed tomography techniques like full-waveform inversion are mathematically challenging and orders of magnitude more computationally expensive than conventional ultrasound imaging methods. This computational and…
Systems composed of soft matter (e.g., liquids, polymers, foams, gels, colloids, and most biological materials) are ubiquitous in science and engineering, but molecular simulations of such systems pose particular computational challenges,…
With recent advances in the fields of quantum information theory [J. Pablo. Nature 12, 2172 (2021)] and the approach of the Noisy Intermediate-Scale Quantum (NISQ) [J. Preskill. Quantum 2, 79 (2018)] computing era, it is necessary to…
This paper is a guide to the installation and use of the Python package PYESSENCE. PYESSENCE is designed to evolve linear perturbations to Coupled Quintessence models with a arbitrary number of cold dark matter (CDM) fluids and dark energy…
ZKCM is a C++ library developed for the purpose of multiprecision matrix computation, on the basis of the GNU MP and MPFR libraries. It provides an easy-to-use syntax and convenient functions for matrix manipulations including those often…
\textsc{Quantum Package} is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods…
We aim to implement a Big Data/Extreme Computing (BDEC) capable system infrastructure as we head towards the era of Exascale computing - termed SAGE (Percipient StorAGe for Exascale Data Centric Computing). The SAGE system will be capable…
The reproducibility crisis in scientific computing constrains robotics research. Existing studies reveal that up to 70% of robotics algorithms cannot be reproduced by independent teams, while many others fail to reach deployment because…
This work explores an unexpected application of Implicit Computational Complexity (ICC) to parallelize loops in imperative programs. Thanks to a lightweight dependency analysis, our algorithm allows splitting a loop into multiple loops that…