Related papers: Sarkas: A Fast Pure-Python Molecular Dynamics Suit…
This paper presents \textsc{hankel}, a pure-python code for solving Hankel-type integrals and transforms. Such transforms are common in the physical sciences, especially appearing as the radial solution to angularly symmetric Fourier…
We present NeuralMag, a flexible and high-performance open-source Python library for micromagnetic simulations. NeuralMag leverages modern machine learning frameworks, such as PyTorch and JAX, to perform efficient tensor operations on…
Modules for Experiments in Stellar Astrophysics (MESA; (Paxton2011, 2013, 2015, 2018, 2019, Jermyn 2023) is a widely used open-source software for modelling stellar evolution. In many studies, the computational grids covers thousands of…
Python for Power System Analysis (PyPSA) is a free software toolbox for simulating and optimising modern electrical power systems over multiple periods. PyPSA includes models for conventional generators with unit commitment, variable…
Here we report the development of SPRAY, a massively parallel GPU accelerated, smoothed particle hydrodynamics (SPH)-based, radiation hydrodynamics (RHD) code designed specifically for simulating high intensity laser-plasma interactions.…
Understanding astrophysical and cosmological processes can be challenging due to their complexity and lack of intuitive analogies. To address this, we present \texttt{AstronomyCalc}, a Python package specifically designed to aid…
We present the extension of the Tinker-HP package (Lagard\`ere et al., Chem. Sci., 2018,9, 956-972) to the use of Graphics Processing Unit (GPU) cards to accelerate molecular dynamics simulations using polarizable many-body force fields.…
Mathematical models allow us to gain a deeper understanding of real-world dynamical systems. One of the most powerful mathematical frameworks for modeling real-world phenomena are systems of differential equations. In the majority of fields…
We develop a Python-based open-source package to analyze the results stemming from ab initio molecular-dynamics simulations of fluids. The package is best suited for applications on natural systems, like silicate and oxide melts,…
A large part of modern research, especially in the broad field of complex systems, relies on the numerical integration of PDEs, with and without stochastic noise. This is usually done with eiher in-house made codes or external packages like…
Molecular dynamics (MD) simulations provide atomistic insights into the structure, dynamics, and function of biomolecules by generating time-resolved, high-dimensional trajectories. Analyzing such data benefits from estimating the minimal…
Direct Numerical Simulations (DNS) of the Navier Stokes equations is a valuable research tool in fluid dynamics, but there are very few publicly available codes and, due to heavy number crunching, codes are usually written in low-level…
KHARMA (an acronym for "Kokkos-based High-Accuracy Relativistic Magnetohydrodynamics with Adaptive mesh refinement") is a new open-source code for conducting general-relativistic magnetohydrodynamic simulations in stationary spacetimes,…
There are a number of different phenomena in the early universe that have to be studied numerically with lattice simulations. This paper presents a graphics processing unit (GPU) accelerated Python program called PyCOOL that solves the…
High-level programming languages such as Python are increasingly used to provide intuitive interfaces to libraries written in lower-level languages and for assembling applications from various components. This migration towards…
With the rapid advancement of computational techniques, Molecular Dynamics (MD) simulations have emerged as powerful tools in biomedical research, enabling in-depth investigations of biological systems at the atomic level. Among the diverse…
With recent advancements in machine learning for interatomic potentials, Python has become the go-to programming language for exploring new ideas. While machine-learning potentials are often developed in Python-based frameworks, existing…
Molecular Dynamics simulations can help scientists to gather valuable insights for physical processes on an atomic scale. This work explores various techniques for SIMD vectorization to improve the pairwise force calculation between…
Complex plasmas are low-temperature plasmas that contain micrometer-size particles in addition to the neutral gas particles and the ions and electrons that make up the plasma. The microparticles interact strongly and display a wealth of…
PolyMAPS is an open-source library that helps researchers to initialize LAMMPS molecular dynamics simulations. It introduces an integrated workflow by combining preparation, launching, visualization, and analysis into a single Jupyter…