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We present SaddleScape V1.0, a Python software package designed for the exploration and construction of solution landscapes in complex systems. The package implements the High-index Saddle Dynamics (HiSD) framework and its variants,…
The phase-field method has become a useful tool for the simulation of classical metallurgical phase transformations as well as other phenomena related to materials science. The thermodynamic consistency that forms the basis of these…
Current research efforts in aeroelasticity aim at including higher fidelity aerodynamic results into the simulation frameworks. In the present effort, the Python--based Fluid--Structure Interaction framework of the well known SU2 code has…
PyMembrane is a software package for simulating liquid and elastic membranes using a discretisation of the continuum description based on unstructured triangulated two-dimensional meshes embedded in three-dimensional space. The package is…
PyFR is an open-source high-order accurate computational fluid dynamics solver for mixed unstructured grids that can target a range of hardware platforms from a single codebase. In this paper we demonstrate the ability of PyFR to perform…
Effective hydrodynamic modeling is crucial for accurately predicting fluid-particle interactions in diverse fields such as biophysics and materials science. Developing and implementing hydrodynamic algorithms is challenging due to the…
We introduce Geomstats, an open-source Python toolbox for computations and statistics on nonlinear manifolds, such as hyperbolic spaces, spaces of symmetric positive definite matrices, Lie groups of transformations, and many more. We…
The Stokes system with constant viscosity can be cast into different formulations by exploiting the incompressibility constraint. For instance the strain in the weak formulation can be replaced by the gradient to decouple the velocity…
We propose in this paper a Proper Generalized Decomposition (PGD) solver for reduced-order modeling of linear elastodynamic problems. It primarily focuses on enhancing the computational efficiency of a previously introduced PGD solver based…
Convex clustering is a popular clustering model without requiring the number of clusters as prior knowledge. It can generate a clustering path by continuously solving the model with a sequence of regularization parameter values. This paper…
Electron ptychography has recently achieved unprecedented resolution, offering valuable insights across diverse material systems, including in three dimensions. However, high-quality ptychographic reconstruction is computationally expensive…
In this paper we propose a new class of preconditioners for the isogeometric discretization of the Stokes system. Their application involves the solution of a Sylvester-like equation, which can be done efficiently thanks to the Fast…
PyFR is an open-source high-order accurate computational fluid dynamics solver for unstructured grids. It is designed to efficiently solve the compressible Navier-Stokes equations on a range of hardware platforms, including GPUs and CPUs.…
The continuum theory applied to bimolecular electrostatics leads to an implicit-solvent model governed by the Poisson-Boltzmann equation. Solvers relying on a boundary integral representation typically do not consider features like…
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…
We present the AGATE simulation code, a Python-based framework developed primarily for solving the magnetohydrodynamics (MHD) equations while maintaining adaptability to other equation sets. The code employs a modular, object-oriented…
Deep learning has had remarkable success in robotic perception, but its data-centric nature suffers when it comes to generalizing to ever-changing environments. By contrast, physics-based optimization generalizes better, but it does not…
We present the development and benchmarking of Poisson solvers for graphics processing units (GPUs). Implemented in the Astaroth platform, the solvers feature high computational efficiency. We present novel combinations of discretizations…
As wide-field surveys yield ever more precise measurements, cosmology has entered a phase of high precision requiring highly accurate and fast theoretical predictions. At the heart of most cosmological model predictions is a numerical…
PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range…