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The recently completed SubMIT platform is a small set of servers that provide interactive access to substantial data samples at high speeds, enabling sophisticated data analyses with very fast turnaround times. Additionally, it seamlessly…
Obtaining high-quality particle distributions for stable and accurate particle-based simulations poses significant challenges, especially for complex geometries. We introduce a preprocessing technique for 2D and 3D geometries, optimized for…
We present a flexible, open-source Python package for the accurate simulation of the $z$-propagation dynamics of ultrashort optical pulses in nonlinear waveguides, especially valid for few-cycle pulses and their interaction. The simulation…
The nonuniform fast Fourier transform (NUFFT) enables spectral methods for problems with irregularly spaced samples, with applications in medical imaging, molecular dynamics, and kinetic plasma simulations. Existing implementations are…
This paper describes the numerical implementation in a high-performance computing environment of an open-source library for model order reduction in fluid dynamics. This library, called pyLOM, contains the algorithms of proper orthogonal…
MLMOD is a software package for incorporating machine learning approaches and models into simulations of microscale mechanics and molecular dynamics in LAMMPS. Recent machine learning approaches provide promising data-driven approaches for…
We present version 3.4 of the CalcHEP software package which is designed for effective evaluation and simulation of high energy physics collider processes at parton level. The main features of CalcHEP are the computation of Feynman…
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows.…
The open-source PyNX toolkit [Favre-Nicolin et al (2011) arXiv:1010.2641, Mandula et al (2016)] has been extended to provide tools for coherent X-ray imaging data analysis and simulation. All calculations can be executed on graphical…
Different from sequential programs, parallel programs possess their own characteristics which are difficult to analyze in the multi-process or multi-thread environment. This paper presents an innovative method to automatically analyze the…
Contemporary connected vehicles host numerous applications, such as diagnostics and navigation, and new software is continuously being developed. However, the development process typically requires offline batch processing of large data…
This paper introduces a random-batch molecular dynamics (RBMD) package for fast simulations of particle systems at the nano/micro scale. Different from existing packages, the RBMD uses random batch methods for nonbonded interactions of…
Performance analysis is a critical step in the oft-repeated, iterative process of performance tuning of parallel programs. Per-process, per-thread traces (detailed logs of events with timestamps) enable in-depth analysis of parallel program…
This paper presents a dataset, called Reeds, for research on robot perception algorithms. The dataset aims to provide demanding benchmark opportunities for algorithms, rather than providing an environment for testing application-specific…
Runko is a new open-source plasma simulation framework implemented in C++ and Python. It is designed to function as an easy-to-extend general toolbox for simulating astrophysical plasmas with different theoretical and numerical models.…
We present Bill2d, a modern and efficient C++ package for classical simulations of two-dimensional Hamiltonian systems. Bill2d can be used for various billiard and diffusion problems with one or more charged particles with interactions,…
We present gradiend, an open-source Python package that operationalizes the GRADIEND method for learning feature directions from factual-counterfactual MLM and CLM gradients in language models. The package provides a unified workflow for…
We present the pulsar_spectra software repository, an open-source pulsar flux density catalogue and automated spectral fitting software that finds the best spectral model and produces publication-quality plots. The Python-based software…
Vibrational spectroscopy is an indispensable analytical tool that provides structural fingerprints for molecules, solids, and interfaces thereof. This study introduces THeSeuSS (THz Spectra Simulations Software) - an automated computational…
Unfolding, in the context of high-energy particle physics, refers to the process of removing detector distortions in experimental data. The resulting unfolded measurements are straightforward to use for direct comparisons between…