Related papers: Magpy: A C++ accelerated Python package for simula…
The open-source Python package Gammapy, developed for the high-level analysis of gamma-ray data, requires gamma-like event lists combined with the corresponding instrument response functions. For a morphological analysis, these data have to…
We describe a new, parallel programming version of the scalar field simulation program LATTICEEASY. The new C++ program, CLUSTEREASY, can simulate arbitrary scalar field models on distributed-memory clusters. The speed and memory…
We propose an efficient algorithm to construct $\boldsymbol{k}\cdot \boldsymbol{p}$ effective Hamiltonians, which is much faster than the previously proposed algorithms. This algorithm is implemented in MagneticKP package. The package…
Mechanistic models are important tools to describe and understand biological processes. However, they typically rely on unknown parameters, the estimation of which can be challenging for large and complex systems. We present pyPESTO, a…
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present…
We present MIST, the Molecular Integration Simulation Toolkit, a lightweight and efficient software library written in C++ which provides an abstract in- terface to common molecular dynamics codes, enabling rapid and portable development of…
RidePy enables fast computer simulations of on-demand mobility modes such as ridehailing or ridepooling. It strongly focuses on modeling the mobility service itself, rather than its customers or the environment. Through a combination of…
This article introduces a software package release for geometrically reasoning about the \textit{safety} desiderata of (complex) dynamical systems via level set methods. In emphasis, safety is analyzed with Hamilton-Jacobi equations. In…
The Landau-Lifshitz equation governing magnetization dynamics is written in terms of the amplitudes of normal modes associated with the micromagnetic system's appropriate ground state. This results in a system of nonlinear ordinary…
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…
Recent developments in path integral methodology have significantly reduced the computational expense of including quantum mechanical effects in the nuclear motion in ab initio molecular dynamics simulations. However, the implementation of…
In this paper, we present a parallel algorithm for Monte Carlo simulation of the 2D Ising Model to perform efficiently on a cluster computer using MPI. We use C++ programming language to implement the algorithm. In our algorithm, every…
LAMMPS is a widely popular classical Molecular Dynamics package. It was designed for materials modeling but it is well prepared for simulations in Soft Matter. The use packages like LAMMPS has advantages and disadvantages. The main…
QC Lab is an open-source Python package for QC dynamics simulations aimed to promote the development of QC algorithms, and their application to a wide variety of relevant model problems. It follows a modular design that facilitates…
This article presents an open-source Python package for simulating micro-thermoelectric generators, based on the work by D. Beretta et al. (Sustainable Energy Fuels, 2017). Featuring a user-friendly graphical user interface and robust…
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…
We present MGPU, a C++ programming library targeted at single-node multi-GPU systems. Such systems combine disproportionate floating point performance with high data locality and are thus well suited to implement real-time algorithms. We…
We introduce the public version of the cosmological magnetohydrodynamical moving-mesh simulation code Arepo. This version contains a finite-volume magnetohydrodynamics algorithm on an unstructured, dynamic Voronoi tessellation coupled to a…
Entropy and free-energy estimation are key in thermodynamic characterization of simulated systems ranging from spin models through polymers, colloids, protein structure, and drug-design. Current techniques suffer from being model specific,…
We introduce JAX MD, a software package for performing differentiable physics simulations with a focus on molecular dynamics. JAX MD includes a number of physics simulation environments, as well as interaction potentials and neural networks…