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We present a numerical code to simulate maps of Galactic emission in intensity and polarization at microwave frequencies, aiding in the design of Cosmic Microwave Background experiments. This Python code builds on existing efforts to…
Molecular simulations are an important tool for research in physics, chemistry, and biology. The capabilities of simulations can be greatly expanded by providing access to advanced sampling methods and techniques that permit calculation of…
PYROBOCOP is a Python-based package for control, optimization and estimation of robotic systems described by nonlinear Differential Algebraic Equations (DAEs). In particular, the package can handle systems with contacts that are described…
The rise of exascale supercomputers has fueled competition among GPU vendors, driving lattice QCD developers to write code that supports multiple APIs. Moreover, new developments in algorithms and physics research require frequent updates…
We present PyMoosh, a Python-based simulation library designed to provide a comprehensive set of numerical tools allowing to compute essentially all optical characteristics of multilayered structures, ranging from reflectance and…
pyKurucz is a pure Python reimplementation of Kurucz's ATLAS12 and SYNTHE, the standard code tools for computing synthetic stellar spectra. The original Fortran codes, written decades ago in a legacy dialect, are difficult to compile with…
Call graph construction is the foundation of inter-procedural static analysis. PYCG is the state-of-the-art approach for constructing call graphs for Python programs. Unfortunately, PyCG does not scale to large programs when adapted to…
Computational experiments using spatial stochastic simulations have led to important new biological insights, but they require specialized tools, a complex software stack, as well as large and scalable compute and data analysis resources…
The Hiperwalk package is designed to facilitate the simulation of quantum walks using heterogeneous high-performance computing, taking advantage of the parallel processing power of diverse processors such as CPUs, GPUs, and acceleration…
All major weather and climate applications are currently developed using languages such as Fortran or C++. This is typical in the domain of high performance computing (HPC), where efficient execution is an important concern. Unfortunately,…
Python is a popular programming language known for its flexibility, usability, readability, and focus on developer productivity. The quantum software community has adopted Python on a number of large-scale efforts due to these…
A Python package for post-processing of plane two-dimensional data from computational fluid dynamics simulations is presented. The package, called turbulucid, provides means for scripted, reproducible analysis of large simulation campaigns…
The complex structure of interplanetary magnetic fields and their variability, due to solar activity, make it necessary to compute the Cosmic Ray (CR) modulation with numerical simulations. COde for a Speedy Monte Carlo (MC) Involving Cuda…
The supercomputing platforms available for high performance computing based research evolve at a great rate. However, this rapid development of novel technologies requires constant adaptations and optimizations of the existing codes for…
In recent years, x-ray speckle tracking techniques have emerged as viable tools for wavefront metrology and sample imaging applications. These methods are based on the measurement of near-field images. Thanks to the simple experimental…
GROMACS is a widely-used molecular dynamics software package with a focus on performance, portability, and maintainability across a broad range of platforms. Thanks to its early algorithmic redesign and flexible heterogeneous…
Earth system models are developed with a tight coupling to target hardware, often containing specialized code predicated on processor characteristics. This coupling stems from using imperative languages that hard-code computation schedules…
Particle-in-cell (PIC) simulations with Monte-Carlo collisions are used in plasma science to explore a variety of kinetic effects. One major problem is the long run-time of such simulations. Even on modern computer systems, PIC codes take a…
The machine learning and data science community has made significant while dispersive progress in accelerating transformer-based large language models (LLMs), and one promising approach is to replace the original causal attention in a…
$clustertools$ is a Python package for analyzing star cluster simulations. The package is built around the $StarCluster$ class, which stores all data read in from the snapshot of a given model star cluster. The package contains functions…