Related papers: Recent developments in the PySCF program package
An open source symbolic tool for vector fields analysis 'SymFields' is developed in Python. The SymFields module is constructed upon Python symbolic module sympy, which could only conduct scaler field analysis. With SymFields module, you…
We present a Python extension to the massively parallel HPC simulation toolkit waLBerla. waLBerla is a framework for stencil based algorithms operating on block-structured grids, with the main application field being fluid simulations in…
We present a basic high-level structures used for developing quantum programming languages. The presented structures are commonly used in many existing quantum programming languages and we use quantum pseudo-code based on QCL quantum…
pPython seeks to provide a parallel capability that provides good speed-up without sacrificing the ease of programming in Python by implementing partitioned global array semantics (PGAS) on top of a simple file-based messaging library…
High-fidelity simulation has become essential to the design and control of soft robots, where large geometric deformations and complex contact interactions challenge conventional modeling tools. Recent advances in the field demand…
pyGDM is a python toolkit for electro-dynamical simulations of individual nano-structures, based on the Green Dyadic Method (GDM). pyGDM uses the concept of a generalized propagator, which allows to solve cost-efficiently monochromatic…
Creating a physical digital twin of a real-world object has immense potential in robotics, content creation, and XR. In this paper, we present PhysTwin, a novel framework that uses sparse videos of dynamic objects under interaction to…
ATK-ForceField is a software package for atomistic simulations using classical interatomic potentials. It is implemented as a part of the Atomistix ToolKit (ATK), which is a Python programming environment that makes it easy to create and…
High-performance computing has recently seen a surge of interest in heterogeneous systems, with an emphasis on modern Graphics Processing Units (GPUs). These devices offer tremendous potential for performance and efficiency in important…
Phase field crystals (PFC) are a tool for simulating materials at the atomic level. They combine the small length-scale resolution of molecular dynamics (MD) with the ability to simulate dynamics on mesoscopic time scales. We show how PFC…
Academia and industry have developed several platforms to support the popular privacy-preserving distributed learning method -- Federated Learning (FL). However, these platforms are complex to use and require a deep understanding of FL,…
This paper introduces PYTHEN, a novel Python-based framework for defeasible legal reasoning. PYTHEN is designed to model the inherently defeasible nature of legal argumentation, providing a flexible and intuitive syntax for representing…
FCMpy is an open source package in Python for building and analyzing Fuzzy Cognitive Maps. More specifically, the package allows 1) deriving fuzzy causal weights from qualitative data, 2) simulating the system behavior, 3) applying machine…
Molecular adsorption is the first important step of many surface-mediated chemical processes, from catalysis to tribology. This phenomenon is controlled by physical/chemical interactions, which can be accurately described by first…
Science reproducibility is a cornerstone feature in scientific workflows. In most cases, this has been implemented as a way to exactly reproduce the computational steps taken to reach the final results. While these steps are often…
State-space models (SSMs) are a widely used tool in time series analysis. In the complex systems that arise from real-world data, it is common to employ particle filtering (PF), an efficient Monte Carlo method for estimating the hidden…
The design of structural & functional materials for specialized applications is being fueled by rapid advancements in materials synthesis, characterization, manufacturing, with sophisticated computational materials modeling frameworks that…
With recent advances in the development of more powerful quantum computers, the research area of quantum software engineering is emerging, having the goal to provide concepts, principles, and guidelines to develop high-quality quantum…
We present an open-source simulation framework for optically detected magnetic resonance, developed in Python. The framework allows users to construct, manipulate, and evolve multipartite quantum systems that consist of spins and electronic…
We introduce DeepQuantum, an open-source, PyTorch-based software platform for quantum machine learning and photonic quantum computing. This AI-enhanced framework enables efficient design and execution of hybrid quantum-classical models and…