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relentless is an open-source Python package that enables the optimization of objective functions computed using molecular dynamics simulations. It has a high-level, extensible interface for model parametrization; setting up, running, and…
The Active Matter Evaluation Package (AMEP) is a Python library for analyzing simulation data of particle-based and continuum simulations. It provides a powerful and simple interface for handling large data sets and for calculating and…
Interest in sustainability information has surged in recent years. However, the data required for a life cycle assessment (LCA) that maps the materials and processes from product manufacturing to disposal into environmental impacts (EI) are…
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…
Bayesian Networks (BNs) are used in various fields for modeling, prediction, and decision making. pgmpy is a python package that provides a collection of algorithms and tools to work with BNs and related models. It implements algorithms for…
Magpy is a C++ accelerated Python package for modelling and simulating the magnetic dynamics of nano-sized particles. Nanoparticles are modelled as a system of three-dimensional macrospins and simulated with a set of coupled stochastic…
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…
Raman spectroscopy is a non-destructive and label-free chemical analysis technique, which plays a key role in the analysis and discovery cycle of various branches of science. Nonetheless, progress in Raman spectroscopic analysis is still…
LensKit is an open-source toolkit for building, researching, and learning about recommender systems. First released in 2010 as a Java framework, it has supported diverse published research, small-scale production deployments, and education…
In this article, we present Gammapy, an open-source Python package for the analysis of astronomical $\gamma$-ray data, and illustrate the functionalities of its first long-term-support release, version 1.0. Built on the modern Python…
The study of complex many-body systems via analysis of the trajectories of the units that dynamically move and interact within them is a non-trivial task. The workflow for extracting meaningful information from the raw trajectory data is…
Climate change is a pressing global concern for governments, corporations, and citizens alike. This concern underscores the necessity for these entities to accurately assess the climate impact of manufacturing goods and providing services.…
lcensemble is a high-performing, scalable and user-friendly Python package for the general tasks of classification and regression. The package implements Local Cascade Ensemble (LCE), a machine learning method that further enhances the…
The yaglm package aims to make the broader ecosystem of modern generalized linear models accessible to data analysts and researchers. This ecosystem encompasses a range of loss functions (e.g. linear, logistic, quantile regression),…
In this paper, a new python package (optipoly) is described that solves box-constrained optimization problem over multivariate polynomial cost functions. The principle of the algorithm is described before its performance is compared to…
Over the last few years, with the growth of time-series collecting and storing, there has been a great demand for tools and software for temporal data engineering and modeling. This paper presents a generic workflow for time series data…
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…
PaPy, which stands for parallel pipelines in Python, is a highly flexible framework that enables the construction of robust, scalable workflows for either generating or processing voluminous datasets. A workflow is created from user-written…
Novelpy (v1.2) is an open-source Python package designed to compute bibliometrics indicators. The package aims to provide a tool to the scientometrics community that centralizes different measures of novelty and disruptiveness, enables…
We present Lyncs-API, a Python API for Lattice QCD applications currently under development. Lyncs aims to bring several widely used libraries for Lattice QCD under a common framework. Lyncs flexibly links to libraries for CPUs and GPUs in…