Related papers: eminus -- Pythonic electronic structure theory

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…

Implementations of popular symbolic music generative models often differ significantly in terms of the libraries utilized and overall project structure. Therefore, directly comparing the methods or becoming acquainted with them may present…

Many STEM concepts pose significant learning challenges to students due to their inherent complexity and abstract nature. Visualizing complex problems through animations can significantly enhance learning outcomes. However, the creation of…

Practice and extensive exercises are essential in programming education. Intelligent tutoring systems (ITSs) are a viable option to provide individualized hints and advice to programming students even when human tutors are not available.…

We describe a novel, interdisciplinary, computational methods course that uses Python and associated numerical and visualization libraries to enable students to implement simulations for a number of different course modules. Problems in…

The authors present SHarmonic, a new implementation of the spherical harmonics targeted for electronic-structure calculations. Their approach is to use explicit formulas for the harmonics written in terms of normalized Cartesian…

We introduce atomicrex, an open-source code for constructing interatomic potentials as well as more general types of atomic-scale models. Such effective models are required to simulate extended materials structures comprising many thousands…

Blockchain is an enabler of many emerging decentralized applications in areas of cryptocurrency, Internet of Things, smart healthcare, among many others. Although various open-source blockchain frameworks are available, the infrastructure…

Numerical physics has gained a lot of importance in the last decade, its efficiency being motivated and sustained by the growth of computational power. This paper presents a concept that is to be developed in the next few years: OpenPh.…

Open-source simulation frameworks are evolving rapidly to provide accessible tools for the numerical solution of partial differential equations. Modern finite element (FEM) software such as FEniCS, Firedrake, or dune-fem alleviates the need…

We present Simphony, a free and open-source software toolbox for abstracting and simulating photonic integrated circuits, implemented in Python. The toolbox is both fast and easily extensible; plugins can be written to provide compatibility…

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…

Any cutting-edge scientific research project requires a myriad of computational tools for data generation, management, analysis and visualization. Python is a flexible and extensible scientific programming platform that offered the perfect…

Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory,…

Automatic group emotion recognition plays an important role in understanding complex human-human interaction. This paper introduces, Emolysis, a Python-based, standalone open-source group emotion analysis toolkit for use in different social…

The profile of research software engineering has been greatly enhanced by developments at institutions around the world to form groups and communities that can support effective, sustainable development of research software. We observe,…

This paper introduces REMS, a robotics middleware and control framework that is designed to introduce the Zen of Python to robotics and to improve robotics education and development flow. Although existing middleware can serve hardware…

This article presents an open-source Python package for simulating micro-thermoelectric generators, based on the work by D. Beretta et al. (Sustainable Energy Fuels, 2017). Featuring a user-friendly graphical user interface and robust…

Optimal use of computing resources requires extensive coding, tuning and benchmarking. To boost developer productivity in these time consuming tasks, we introduce the Experimental Linear Algebra Performance Studies framework (ELAPS), a…

An operating system project suitable for undergraduate computing/electrical sciences students is presented. The project can be used as a course project in a one semester course, or as a self-study project for motivated students. The course…