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PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…
Dynamically typed languages such as Python have become very popular. Among other strengths, Python's dynamic nature and its straightforward linking to native code have made it the de-facto language for many research areas such as Artificial…
TeNPy (short for 'Tensor Network Python') is a python library for the simulation of strongly correlated quantum systems with tensor networks. The philosophy of this library is to achieve a balance of readability and usability for…
In the field of computational fluid dynamics, direct numerical simulations generate highly detailed data for the analysis of turbulent flows by resolving all relevant physical scales. Yet their large size, complexity, and heterogeneity make…
Reductionism is a viable strategy for designing and implementing practical programming languages, leading to solutions which are easier to extend, experiment with and formally analyze. We formally specify and implement an extensible…
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,…
StepMix is an open-source Python package for the pseudo-likelihood estimation (one-, two- and three-step approaches) of generalized finite mixture models (latent profile and latent class analysis) with external variables (covariates and…
Optimal use of computing resources requires extensive coding, tuning and benchmarking. To boost developer productivity in these time consuming tasks, we introduce the Experimental Linear Algebra Performance Studies framework (ELAPS), a…
Drawing on ideas from continuous integration, we present concepts of an automated benchmarking pipeline for high performance applications. Customization and collaboration have been key design goals owing to the requirements of…
The present work introduces floodlight, an open source Python package built to support and automate team sport data analysis. It is specifically designed for the scientific analysis of spatiotemporal tracking data, event data, and game…
PaPy, which stands for parallel pipelines in Python, is a highly flexible framework that enables the construction of robust, scalable workflows for either generating or processing voluminous datasets. A workflow is created from user-written…
A Materials Project based open-source Python tool, MPInterfaces, has been developed to automate the high-throughput computational screening and study of interfacial systems. The framework encompasses creation and manipulation of interface…
When modeling complex, hierarchical, and time-dynamic systems, such as biological systems, good computational tools are essential. Current tools, while powerful, often lack comprehensive frameworks for modular model composition,…
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…
The unknown parameters of simulation models often need to be calibrated using observed data. When simulation models are expensive, calibration is usually carried out with an emulator. The effectiveness of the calibration process can be…
Simulation-driven development of intelligent machines benefits from artificial terrains with controllable, well-defined characteristics. However, most existing tools for terrain generation focus on artist-driven workflows and visual…
We present ImplicitSLIM, a novel unsupervised learning approach for sparse high-dimensional data, with applications to collaborative filtering. Sparse linear methods (SLIM) and their variations show outstanding performance, but they are…
Resilience broadly describes a quality of withstanding perturbations. Measures of system resilience have gathered increasing attention across applied disciplines, yet existing metrics often lack computational accessibility and…
We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…
Generating high-performance CUDA kernels remains challenging due to the need to navigate a combinatorial space of low-level transformations under noisy and expensive hardware feedback. Although large language models can synthesize…