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Scientific workflow management systems offer features for composing complex computational pipelines from modular building blocks, for executing the resulting automated workflows, and for recording the provenance of data products resulting…
Open-source scientific software is a major driver of scientific progress, yet its development and reuse remain difficult in collaborative settings. Researchers repeatedly face four recurring challenges: discovering and reproducing existing…
Researchers face a persistent barrier when applying computational algorithms with parameter configuration typically demanding programming skills, interfaces differing across environments, and settings rarely persisting between sessions.…
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…
Democratic societies need accessible, reliable information. Videos and Podcasts have established themselves as the medium of choice for civic dissemination, but also as carriers of misinformation. The emerging Science Communication…
The causes of the reproducibility crisis include lack of standardization and transparency in scientific reporting. Checklists such as ARRIVE and CONSORT seek to improve transparency, but they are not always followed by authors and peer…
There are numerous approaches to building analysis applications across the high-energy physics community. Among them are Python-based, or at least Python-driven, analysis workflows. We aim to ease the adoption of a Python-based analysis…
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…
We introduce STRAUSS (Sonification Tools and Resources for Analysis Using Sound Synthesis) a modular, self-contained and flexible Python sonification package, operating in a free and open source (FOSS) capacity. STRAUSS is intended to be a…
Large language models (LLMs) combined with tool learning have gained impressive results in real-world applications. During tool learning, LLMs may call multiple tools in nested orders, where the latter tool call may take the former response…
There are a number of different phenomena in the early universe that have to be studied numerically with lattice simulations. This paper presents a graphics processing unit (GPU) accelerated Python program called PyCOOL that solves the…
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…
We present a mixed finite element solver for the linearized R13 equations of non-equilibrium gas dynamics. The Python implementation builds upon the software tools provided by the FEniCS computing platform. We describe a new tensorial…
Scientists strive to make their datasets available in open repositories, with the goal that they be findable, accessible, interoperable, and reusable (FAIR). Although it is hard for most investigators to remember all the guiding principles…
This paper presents Deepchecks, a Python library for comprehensively validating machine learning models and data. Our goal is to provide an easy-to-use library comprising of many checks related to various types of issues, such as model…
partycls is a Python framework for cluster analysis of systems of interacting particles. By grouping particles that share similar structural or dynamical properties, partycls enables rapid and unsupervised exploration of the system's…
Careful preservation of experimental data, simulations, analysis products, and theoretical work maximizes their long-term scientific return on investment by enabling new analyses and reinterpretation of the results in the future. Key…
Software repositories are an essential source of information for software engineering research on topics such as project evolution and developer collaboration. Appropriate mining tools and analysis pipelines are therefore an indispensable…
To meet the standards of the Open Science movement, the FAIR Principles emphasize the importance of making scientific data Findable, Accessible, Interoperable, and Reusable. Yet, creating a repository that adheres to these principles…
This document summarizes the main concepts of the finite element (FE) theory and constitutive relations as implemented in the open-source code phase-field multiphysics materials simulator PHIMATS https://github.com/ahcomat/PHIMATS. PHIMATS…