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An open-source, Python-based Temporal Analysis of Products (TAP) reactor simulation and processing program is introduced. TAPsolver utilizes algorithmic differentiation for the calculation of highly accurate derivatives, which are used to…
This contribution examines the capabilities of the Python ecosystem to solve nonlinear energy minimization problems, with a particular focus on transitioning from traditional MATLAB methods to Python's advanced computational tools, such as…
We introduce PyCrystalField, a Python software package for calculating single-ion crystal electric field (CEF) Hamiltonians. This software can calculate a CEF Hamiltonian \textit{ab initio} from a point charge model for any transition or…
This article describes lcpy, an open-source python package that allows for advanced parametric Life Cycle Assessment (LCA) and Life Cycle Costing (LCC) analysis. The package is designed to allow the user to model a process with a flexible,…
The recomputability and reproducibility of results from scientific software requires access to both the source code and all associated input and output data. However, the full collection of these resources often does not accompany the key…
This paper presents the PyEB tool, a Python implementation of the Event-B refinement calculus. The PyEB tool takes a Python program and generates several proof obligations that are then passed into the Z3 solver for verification purposes.…
Surveys are an important research tool, providing unique measurements on subjective experiences such as sentiment and opinions that cannot be measured by other means. However, because survey data is collected from a self-selected group of…
The increasing importance of Computational Science and Engineering has highlighted the need for high-quality scientific software. However, research software development is often hindered by limited funding, time, staffing, and technical…
PYROBOCOP is a Python-based package for control, optimization and estimation of robotic systems described by nonlinear Differential Algebraic Equations (DAEs). In particular, the package can handle systems with contacts that are described…
PyOD is an open-source Python toolbox for performing scalable outlier detection on multivariate data. Uniquely, it provides access to a wide range of outlier detection algorithms, including established outlier ensembles and more recent…
EC-KitY is a comprehensive Python library for doing evolutionary computation (EC), licensed under the BSD 3-Clause License, and compatible with scikit-learn. Designed with modern software engineering and machine learning integration in…
The combinatorial explosion of empirical parameters in tens of thousands presents a tremendous challenge for extended Debye-H\"uckel models to calculate activity coefficients of aqueous mixtures of most important salts in chemistry. The…
The predictive electrolyte model COSMO-RS-ES is refined to improve the description of systems at 25{\deg}C in which strong ion pairing is expected due to a low static permittivity of the liquid phase. Furthermore, the short-range ion energy…
The package \textsf{clayton} is designed to be intuitive, user-friendly, and efficient. It offers a wide range of copula models, including Archimedean, Elliptical, and Extreme. The package is implemented in pure \textsf{Python}, making it…
Pyqcm is a Python/C++ library that implements a few quantum cluster methods with an exact diagonalization impurity solver. Quantum cluster methods are used in the study of strongly correlated electrons to provide an approximate solution to…
Quantitative prediction of thermodynamic properties in solution is essential for translating atomistic simulations into reliable chemical insight. As an exemplar system, the behaviour of CaCO$_3$ in water has been widely studied to…
Paired electrolysis at industrial current densities offers an energy-efficient and sustainable alternative to thermocatalytic chemical synthesis by leveraging anodic and cathodic valorization. However, its industrial feasibility remains…
Automated data-driven modeling, the process of directly discovering the governing equations of a system from data, is increasingly being used across the scientific community. PySINDy is a Python package that provides tools for applying the…
Anomaly detection plays a key role in air quality analysis by enhancing situational awareness and alerting users to potential hazards. However, existing anomaly detection approaches for air quality analysis have their own limitations…
With recent advancements in machine learning for interatomic potentials, Python has become the go-to programming language for exploring new ideas. While machine-learning potentials are often developed in Python-based frameworks, existing…