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Numerous Workflow Management Systems (WfMS) have been developed in the field of computational materials science with different workflow formats, hindering interoperability and reproducibility of workflows in the field. To address this…
Simultaneously modeling source code and natural language has many exciting applications in automated software development and understanding. Pursuant to achieving such technology, we introduce PyMT5, the Python method text-to-text transfer…
{\mu}Manager, an open-source microscopy acquisition software, has been an essential tool for many microscopy experiments over the past 15 years, but is not easy to use for experiments in which image acquisition and analysis are closely…
GEANT4 is a particle physics simulation tool used to develop and optimize radiation detectors. While C++ based examples exist, Python's growing popularity necessitates the development of a more accessible Python bindings interface. This…
Python has become the de facto language for scientific computing. Programming in Python is highly productive, mainly due to its rich science-oriented software ecosystem built around the NumPy module. As a result, the demand for Python…
With the continuous rise of malicious campaigns and the exploitation of new attack vectors, it is necessary to assess the efficacy of the defensive mechanisms used to detect them. To this end, the contribution of our work is twofold. First,…
Metallic open cell foams have multiple applications in industry, e. g. as catalyst supports in chemical processes. Their regular or heterogeneous microscopic structure determines the macroscopic thermodynamic and chemical properties. We…
We introduce small-text, an easy-to-use active learning library, which offers pool-based active learning for single- and multi-label text classification in Python. It features numerous pre-implemented state-of-the-art query strategies,…
We propose a method for reducing the spatial discretization error of coarse computational fluid dynamics (CFD) problems by enhancing the quality of low-resolution simulations using deep learning. We feed the model with fine-grid data after…
Data engineering is becoming an increasingly important part of scientific discoveries with the adoption of deep learning and machine learning. Data engineering deals with a variety of data formats, storage, data extraction, transformation,…
The increasing complexity and volume of data generated by high-throughput computational materials science require robust tools to ensure their accessibility, reproducibility, and reuse. In particular, integrating the FAIR Guiding Principles…
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…
In today's software world with its cornucopia of reusable software libraries, when a programmer is faced with a programming task that they suspect can be completed through the use of a library, they often look for code examples using a…
In software development through integrated development environments (IDEs), code completion is one of the most widely used features. Nevertheless, majority of integrated development environments only support completion of methods and APIs,…
The Common Workflow Language (CWL) is a widely adopted language for defining and sharing computational workflows. It is designed to be independent of the execution engine on which workflows are executed. In this paper, we describe our…
Traditionally, writing code is a non-graphical, abstract, and linear process. Not everyone is comfortable with this way of thinking at all times. Can programming be transformed into a graphical, concrete, non-linear activity? While…
In this paper, we present pomdp_py, a general purpose Partially Observable Markov Decision Process (POMDP) library written in Python and Cython. Existing POMDP libraries often hinder accessibility and efficient prototyping due to the…
Over the past 30 years, the cell-centred finite volume method has developed to become a viable alternative to the finite element method in the field of computational solid mechanics. The current article presents an open-source toolbox for…
Many production lines require active control mechanisms, such as adaptive routing, worker reallocation, and rescheduling, to maintain optimal performance. However, designing these control systems is challenging for various reasons, and…
This study introduces Pedophysics, an open-source Python package designed to facilitate solutions for users who work in the field of soil assessment using near-surface geophysical electromagnetic techniques. At the core of this software is…