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Spectropolarimetry, the observation of polarization and intensity as a function of wavelength, is a powerful tool in stellar astrophysics. It is particularly useful for characterizing stars and circumstellar material, and for tracing the…
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…
Fluid flow simulation is a highly active area with applications in a wide range of engineering problems and interactive systems. Meshless methods like the Moving Particle Semi-implicit (MPS) are a great alternative to deal efficiently with…
We present MXtalTools, a flexible Python package for the data-driven modelling of molecular crystals, facilitating machine learning studies of the molecular solid state. MXtalTools comprises several classes of utilities: (1) synthesis,…
With the aim of efficiently simulating three-dimensional multiphase turbulent flows with a phase-field method, we propose a new discretization scheme for the biharmonic term (the 4th-order derivative term) of the Cahn-Hilliard equation.…
Numerical simulations of flows are required for numerous applications, and are usually carried out using shallow water equations. We describe the FullSWOF software which is based on up-to-date finite volume methods and well-balanced schemes…
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…
Computational fluid dynamics is both a thriving research field and a key tool for advanced industry applications. The central challenge is to simulate turbulent flows in complex geometries, a compute-power intensive task due to the large…
PySPH is an open-source, Python-based, framework for particle methods in general and Smoothed Particle Hydrodynamics (SPH) in particular. PySPH allows a user to define a complete SPH simulation using pure Python. High-performance code is…
We introduce SurfFlow, an open-source high-throughput workflow package designed for automated first-principles calculations of surface energies in arbitrary crystals. Our package offers a comprehensive solution capable of handling…
The open-source python package diffpy.mpdf, part of the DiffPy suite for diffraction and pair distribution function analysis, provides a user-friendly approach for performing magnetic pair distribution function (mPDF) analysis. The package…
Normalizing flows model probability distributions through an expressive tractable density. They transform a simple base distribution, such as a Gaussian, through a sequence of invertible functions, which are referred to as layers. These…
The analysis of experimental results with Python often requires writing many code scripts which all need access to the same set of functions. In a common field of research, this set will be nearly the same for many users. The qspec Python…
The purpose of this paper is to give an overview in the realm of numerical computations of polydispersed turbulent two-phase flows, using a mean-field/PDF approach. In this approach, the numerical solution is obtained by resorting to a…
In this paper, a simple field function is presented for facilitating the solution of complex and dynamic fluid-solid systems on Cartesian grids with interface-resolved fluid-fluid, fluid-solid, and solid-solid interactions. For a…
We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together with TRIQS…
Quantitative understanding of the spatial distribution of magnetic fields and Meissner screening currents in two-dimensional (2D) superconductors and mesoscopic thin film superconducting devices is critical to interpreting the results of…
A mixed basis approach based on density functional theory is employed for low dimensional systems. The basis functions are taken to be plane waves for the periodic direction multiplied by B-spline polynomials in the non-periodic direction.…
The connection between fundamental interactions acting in molecules in a fluid and macroscopically measured properties, such as the viscosity between colloidal particles coated with polymers, is studied here. The role that hydrodynamic and…
Electronic transport is at the heart of many phenomena in condensed matter physics and material science. Magnetic imaging is a non-invasive tool for detecting electric current in materials and devices. A two-dimensional current density can…