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This paper presents hep-aid, a modular Python library conceived for utilising, implementing, and developing parameter scan algorithms. Originally devised for sample-efficient, multi-objective active search approaches in computationally…
Scientific data across physics, materials science, and materials engineering often lacks adherence to FAIR principles (Barker et al., 2022; Jacobsen et al., 2020; M. D. Wilkinson et al., 2016; S. R. Wilkinson et al., 2025) due to…
pyGDM is a python toolkit for electro-dynamical simulations in nano-optics based on the Green Dyadic Method (GDM). In contrast to most other coupled-dipole codes, pyGDM uses a generalized propagator, which allows to cost-efficiently solve…
Generation and analysis of time-series data is relevant to many quantitative fields ranging from economics to fluid mechanics. In the physical sciences, structures such as metastable and coherent sets, slow relaxation processes, collective…
Machine learning solutions are very popular in the field of chemoinformatics, where they have numerous applications, such as novel drug discovery or molecular property prediction. Molecular fingerprints are algorithms commonly used for…
We introduce pyGSL, a Python library that provides efficient implementations of state-of-the-art graph structure learning models along with diverse datasets to evaluate them on. The implementations are written in GPU-friendly ways, allowing…
In this paper, we present a new Python library called mPyPl, which is intended to simplify complex data processing tasks using functional approach. This library defines operations on lazy data streams of named dictionaries represented as…
SfePy (Simple finite elements in Python) is a software for solving various kinds of problems described by partial differential equations in one, two or three spatial dimensions by the finite element method. Its source code is mostly (85\%)…
POLEVAL provides a software toolbox for collaborative, persistent and reproducible analysis of XPS experiments. It allows to treat, analyse and visualise the results of an extended experimental campaign in a single python notebook in a…
We present PyXtal, a new package based on the Python programming language, used to generate structures with specific symmetry and chemical compositions for both atomic and molecular systems. This soft ware provides support for various…
ixpeobssim is a simulation and analysis framework, based on the Python programming language and the associated scientific ecosystem, specifically developed for the Imaging X-ray Polarimetry Explorer (IXPE). Given a source model and the…
This paper introduces PolyDiM, an open-source C++ library tailored for the development and implementation of polytopal discretization methods for partial differential equations. The library provides robust and modular tools to support…
Scanning transmission electron microscopy (STEM) allows for imaging, diffraction, and spectroscopy of materials on length scales ranging from microns to atoms. By using a high-speed, direct electron detector, it is now possible to record a…
I present a fast Python tool, SpectRes, for carrying out the resampling of spectral flux densities and their associated uncertainties onto different wavelength grids. The function works with any grid of wavelength values, including…
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…
PHYSBO (optimization tools for PHYSics based on Bayesian Optimization) is a Python library for fast and scalable Bayesian optimization. It has been developed mainly for application in the basic sciences such as physics and materials…
Convex polyhedral abstractions of logic programs have been found very useful in deriving numeric relationships between program arguments in order to prove program properties and in other areas such as termination and complexity analysis. We…
Today's programmers, especially data science practitioners, make heavy use of data-processing libraries (APIs) such as PyTorch, Tensorflow, NumPy, Pandas, and the like. Program synthesizers can provide significant coding assistance to this…
To address intricate real-world tasks, there has been a rising interest in tool utilization in applications of large language models (LLMs). To develop LLM-based agents, it usually requires LLMs to understand many tool functions from…
ParticLS (\emph{Partic}le \emph{L}evel \emph{S}ets) is a software library that implements the discrete element method (DEM) and meshfree methods. ParticLS tracks the interaction between individual particles whose geometries are defined by…