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PySPH is an open-source, Python-based, framework for particle methods in general and Smoothed Particle Hydrodynamics (SPH) in particular. PySPH allows a user to define a complete SPH simulation using pure Python. High-performance code is…
Compound AI applications, which compose calls to ML models using a general-purpose programming language like Python, are widely used for a variety of user-facing tasks, from software engineering to enterprise automation, making their…
SPARKX is an open-source Python package developed to analyze simulation data from heavy-ion collision experiments. By offering a comprehensive suite of tools, SPARKX simplifies data analysis workflows, supports multiple formats such as…
We explore different ways to simplify the evaluation of the smooth overlap of atomic positions (SOAP) many-body atomic descriptor [Bart\'{o}k et al., Phys. Rev. B 87, 184115 (2013)]. Our aim is to improve the computational efficiency of…
Cryogenic solid state detectors are widely used in dark matter and neutrino experiments, and require a sensible raw data analysis. For this purpose, we present Cait, an open source Python package with all essential methods for the analysis…
diffpy$.$morph addresses a need to gain scientific insights from 1D scientific spectra in model independent ways. A powerful approach for this is to take differences between pairs of spectra and look for meaningful changes that might…
TextDescriptives is a Python package for calculating a large variety of metrics from text. It is built on top of spaCy and can be easily integrated into existing workflows. The package has already been used for analysing the linguistic…
An open source software package for performing dynamic RMS simulation of small to medium-sized power systems is presented, written entirely in the Python programming language. The main objective is to facilitate fast prototyping of new wide…
The ever-increasing quantity of multivariate process data is driving a need for skilled engineers to analyze, interpret, and build models from such data. Multivariate data analytics relies heavily on linear algebra, optimization, and…
Developers of Molecular Dynamics (MD) codes face significant challenges when adapting existing simulation packages to new hardware. In a continuously diversifying hardware landscape it becomes increasingly difficult for scientists to be…
DADApy is a python software package for analysing and characterising high-dimensional data manifolds. It provides methods for estimating the intrinsic dimension and the probability density, for performing density-based clustering and for…
This paper introduces the shapr R package, a versatile tool for generating Shapley value-based prediction explanations for machine learning and statistical regression models. Moreover, the shaprpy Python library brings the core capabilities…
Tomographic imaging has benefited from advances in X-ray sources, detectors and optics to enable novel observations in science, engineering and medicine. These advances have come with a dramatic increase of input data in the form of faster…
ESCAPE is a free python package and framework for creating applications for simulating and fitting of X-ray and neutron scattering data with current support for specular reflectivity, polarized neutron reflectometry, high resolution X-ray…
Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…
In modern software development, Python third-party libraries play a critical role, especially in fields like deep learning and scientific computing. However, API parameters in these libraries often change during evolution, leading to…
We introduce topological differential testing (TDT), an approach to extracting the consensus behavior of a set of programs on a corpus of inputs. TDT uses the topological notion of a simplicial complex (and implicitly draws on richer…
We have developed PyTIE (Python Topological Indices Expressions) which is defined as the collections of Python packages such as PyTIE D, PyTIE DS, PyTIE SMS DE, and PyTIE SMS DSE, which are open-source software packages and cross-platform…
While a large number of adaptive Differential Evolution (DE) algorithms have been proposed, their Parameter Adaptation Methods (PAMs) are not well understood. We propose a Target function-based PAM simulation (TPAM) framework for evaluating…
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…