相关论文: PyXtal: a Python Library for Crystal Structure Gen…

We present PyRigi, a novel Python package designed to study the rigidity properties of graphs and frameworks. Among many other capabilities, PyRigi can determine whether a graph admits only finitely many ways, up to isometries, of being…

This paper presents PyCAALP (Python-based Computer-Aided Assembly Line Planning), a framework for automated Assembly Sequence Planning (ASP) and Production Line Planning (PLP), employing a graph-based approach to model components and joints…

We introduce a Python open-source library for $\mathcal{X}$-armed bandit and online blackbox optimization named PyXAB. PyXAB contains the implementations for more than 10 $\mathcal{X}$-armed bandit algorithms, such as HOO, StoSOO, HCT, and…

An increasing variety of crystal structures has been observed in soft condensed matter over the past two decades, surpassing most expectations for the diversity of arrangements accessible through classical driving forces. Here, we survey…

Powerbox is a pure-Python package for creating and measuring structured fields with homogeneous and isotropic power spectra.

Discovering functional crystalline materials through computational methods remains a formidable challenge in materials science. Here, we introduce VQCrystal, an innovative deep learning framework that leverages discrete latent…

We present Quantum MASALA, a compact package that implements different electronic structure methods in Python using the plane-wave basis. Within just 8100 lines of pure Python code, we have implemented Density Functional Theory (DFT),…

In recent years, numerical simulations have become indispensable for addressing complex astrophysical problems. The MagnetoHydroDynamics (MHD) framework represents a key tool for investigating the dynamical evolution of astrophysical…

We introduce PyCFTBoot, a wrapper designed to reduce the barrier to entry in conformal bootstrap calculations that require semidefinite programming. Symengine and SDPB are used for the most intensive symbolic and numerical steps…

Motivation: The ability to perform operations on encrypted data has a growing number of applications in bioinformatics, with implications for data privacy in health care and biosecurity. The SEAL library is a popular implementation of fully…

Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…

Crystal structure prediction has been a subject of topical interest, but remains a substantial challenge, especially for complex structures as it deals with the global minimization of the extremely rugged high-dimensional potential energy…

Numerical stability is a crucial requirement of reliable scientific computing. However, despite the pervasiveness of Python in data science, analyzing large Python programs remains challenging due to the lack of scalable numerical analysis…

Over the past decade, the Python-based Simulations of Chemistry Framework (PySCF) has developed into a widely used open-source platform for electronic structure theory and quantum chemical method development. This article reviews the major…

The increasing availability of high-quality optical and near-infrared spectroscopic data, as well as advances in modelling techniques, have greatly expanded the scientific potential of spectroscopic studies. However, the software tools…

We present an open source Python 3 library aimed at practitioners of molecular simulation, especially Monte Carlo simulation. The aims of the library are to facilitate the generation of simulation data for a wide range of problems; and to…

We present pygiftgenerator, a python module for systematically preparing a large number of numerical and multiple-choice questions for Moodle-based quizzes oriented to students' formative evaluation. The use of the module is illustrated by…

We present a newly developed software package which implements a wide range of routines frequently used in Weak Gravitational Lensing (WL). With the continuously increasing size of the WL scientific community we feel that easy to use…

Distributed, large-scale quantum computing will need architectures that combine matter-based qubits with photonic links, but today's software stacks target either gate-based chips or linear-optical devices in isolation. We introduce Optyx,…

We present a step-by-step, reproducible tutorial for PyPETANA, an open-source Python framework for geometry-first, time-resolved quantification of evolving morphology from image data. Starting from time-lapse video input, the tutorial…