相关论文: Pythonic Black-box Electronic Structure Tool (PyBE…

HYPERTILING is a high-performance Python library for the generation and visualization of regular hyperbolic lattices embedded in the Poincar\'e disk model. Using highly optimized, efficient algorithms, hyperbolic tilings with millions of…

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…

We present PyCCE, an open-source Python library to simulate the dynamics of spin qubits in a spin bath, using the cluster-correlation expansion (CCE) method. PyCCE includes modules to generate realistic spin baths, employing coupling…

This paper describes open-source scientific contributions in python surrounding the numerical solutions to hyperbolic Hamilton-Jacobi (HJ) partial differential equations viz., their implicit representation on co-dimension one surfaces;…

This paper discusses the design and implementation of a Python-based toolset to aid in assessing the response of the UK's Advanced Gas Reactor nuclear power stations to earthquakes. The seismic analyses themselves are carried out with a…

PySEMTools is a Python-based library for post-processing simulation data produced with high-order hexahedral elements in the context of the spectral element method in computational fluid dynamics. It aims to minimize intermediate steps…

We have applied the Finite Element Method to the self-consistent electronic structure calculations of molecules and solids for the first time. In this approach all the calculations are performed in "real space" and the use of non-uniform…

The compound-tunable embedding potential (CTEP) method is applied to study actinide substitutions in the niobate crystals YNbTiO$_6$ and CaNb$_2$O$_6$. Two one-center clusters centered on Ca and Y are built and 20 substitutions of Ca and Y…

An in-depth insight into the chemistry and nature of the individual chemical bonds is essential for understanding materials. Bonding analysis is thus expected to provide important features for large-scale data analysis and machine learning…

PYROBOCOP is a Python-based package for control, optimization and estimation of robotic systems described by nonlinear Differential Algebraic Equations (DAEs). In particular, the package can handle systems with contacts that are described…

We present PyOECP, a Python-based flexible open-source software for estimating and modeling the complex permittivity obtained from the open-ended coaxial probe (OECP) technique. The transformation of the measured reflection coefficient to…

Determining molecular abundances in astrophysical environments is crucial for interpreting observational data and constraining physical conditions in these regions. Chemical modelling tools are essential for simulating the complex processes…

Understanding astrophysical and cosmological processes can be challenging due to their complexity and lack of intuitive analogies. To address this, we present \texttt{AstronomyCalc}, a Python package specifically designed to aid…

PYROBOCOP is a lightweight Python-based package for control and optimization of robotic systems described by nonlinear Differential Algebraic Equations (DAEs). In particular, the package can handle systems with contacts that are described…

Test optimization contains test case selection and minimization, which is an important challenge in software testing and has been addressed with search-based approaches intensively in the past. Inspired by the recent advancement of using…

Background: As traditional coding tasks in education become increasingly vulnerable to the use of Generative AI, there is a critical need for authentic, project-based assessments that evaluate students' scientific inquiry. To address this…

EllipSect is a user-friendly analysis and measurement tool, implemented in Python, that operates on the imaging data together with the output of the widely used 2D surface-brightness fitting code GALFIT 3. It produces publication-quality…

In the rapidly evolving software development landscape, Python stands out for its simplicity, versatility, and extensive ecosystem. Python packages, as units of organization, reusability, and distribution, have become a pressing concern,…

This paper is a guide to the installation and use of the Python package PYESSENCE. PYESSENCE is designed to evolve linear perturbations to Coupled Quintessence models with a arbitrary number of cold dark matter (CDM) fluids and dark energy…

Background: Simulated nucleotide or amino acid sequences are frequently used to assess the performance of phylogenetic reconstruction methods. BEAST, a Bayesian statistical framework that focuses on reconstructing time-calibrated molecular…