Related papers: Recent developments in the PySCF program package
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…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
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…
PySDM is an open-source Python package for simulating the dynamics of particles undergoing condensational and collisional growth, interacting with a fluid flow and subject to chemical composition changes. It is intended to serve as a…
We introduce the Piquasso quantum programming framework, a full-stack open-source software platform for the simulation and programming of photonic quantum computers. Piquasso can be programmed via a high-level Python programming interface…
Integrated information theory provides a mathematical framework to fully characterize the cause-effect structure of a physical system. Here, we introduce PyPhi, a Python software package that implements this framework for causal analysis…
Physical reservoir computing (PRC) is a computing framework that harnesses the intrinsic dynamics of physical systems for computation. It offers a promising energy-efficient alternative to traditional von Neumann computing for certain…
Tunneling ionization is at the core of strong-field and attosecond science. In this paper, we present PyStructureFactor - a general Python code towards the calculation of the structure factor in the tunneling ionization rate of common…
The freud Python package is a powerful library for analyzing simulation data. Written with modern simulation and data analysis workflows in mind, freud provides a Python interface to fast, parallelized C++ routines that run efficiently on…
Distributed quantum computing (DQC) is a promising proposal for overcoming the scalability challenges of quantum computing. However, the evaluation of DQC hardware and software is difficult due to the relative dearth of classical simulation…
This paper presents a Python software package, Ph3pyWF, providing a more convenient platform to realize high-throughput analysis of lattice thermal conductivity for ceramic materials. The interface of Ph3pyWF is friendly for users with…
We present GridFF, an efficient method for simulating molecules on rigid substrates, derived from techniques used in protein-ligand docking in biochemistry. By projecting molecule-substrate interactions onto precomputed spatial grids with…
Nauticle is a general-purpose simulation tool for the flexible and highly configurable application of particle-based methods of either discrete or continuum phenomena. It is presented that Nauticle has three distinct layers for users and…
Scalable and efficient numerical simulations continue to gain importance, as computation is firmly established as the third pillar of discovery, alongside theory and experiment. Meanwhile, the performance of computing hardware grows through…
Python is known to be a versatile language, well suited both for beginners and advanced users. Some elements of the language are easier to understand than others: some are found in any kind of code, while some others are used only by…
We present PyMoosh, a Python-based simulation library designed to provide a comprehensive set of numerical tools allowing to compute essentially all optical characteristics of multilayered structures, ranging from reflectance and…
In computer graphics (CG) education, the challenge of finding modern, versatile tools is significant, particularly when integrating both legacy and advanced technologies. Traditional frameworks, often reliant on solid, yet outdated APIs…
Quantum simulation of chemistry and materials is predicted to be an important application for both near-term and fault-tolerant quantum devices. However, at present, developing and studying algorithms for these problems can be difficult due…
Geoff is a collection of Python packages that form a framework for automation of particle accelerator controls. With particle accelerator laboratories around the world researching machine learning techniques to improve accelerator…
This article is a sequel to "GPU implementation of a ray-surface intersection algorithm in CUDA" (arXiv:2209.02878) [1]. Its main focus is PyCUDA which represents a Python scripting approach to GPU run-time code generation in the Compute…