Related papers: eminus -- Pythonic electronic structure theory
EOS is an open-source software for a variety of computational tasks in flavor physics. Its use cases include theory predictions within and beyond the Standard Model of particle physics, Bayesian inference of theory parameters from…
Automated debugging, long pursued in a variety of fields from software engineering to cybersecurity, requires a framework that offers the building blocks for a programmable debugging workflow. However, existing debuggers are primarily…
The exotic internal structure of polar topologies in multi-ferroic materials offers a rich landscape for materials science research. As the spatial scale of these entities are often sub-atomic in nature, aberration corrected transmission…
Modular programming is a development paradigm that emphasizes self-contained, flexible, and independent pieces of functionality. This practice allows new features to be seamlessly added when desired, and unwanted features to be removed,…
Inference on time series data is a common requirement in many scientific disciplines and internet of things (IoT) applications, yet there are few resources available to domain scientists to easily, robustly, and repeatably build such…
Undergraduate programs in science and engineering include at least one course in basic programming, but seldom presented in a contextualized format, where computing is a tool for thinking and learning in the discipline. We have created a…
rigidPy is a Python package that provides a set of tools necessary for studying rigidity and mechanical response in spring networks. It also includes suitable modules for generating new realizations of networks with applications in glassy…
This paper describes an Open Source Software (OSS) project: PythonRobotics. This is a collection of robotics algorithms implemented in the Python programming language. The focus of the project is on autonomous navigation, and the goal is…
The development of new electronic structure methods is a very time consuming and error prone process when done by hand. SpinAdaptedSecondQuantization is an open-source Julia package we have developed for working with automated electronic…
Modeling should play a central role in K-12 STEM education, where it could make classes much more engaging. A model underlies every scientific theory, and models are central to all the STEM disciplines (Science, Technology, Engineering,…
Dynamic analysis, through rehosting, is an important capability for security assessment in embedded systems software. Existing rehosting techniques aim to provide high-fidelity execution by accurately emulating hardware and peripheral…
This paper introduces the practicalities and benefits of using SimPy, a discrete event simulation (DES) module written in Python, for modeling and simulating complex systems. Through a step-by-step exploration of the classical Dining…
Routine applications of electronic structure theory to molecules and periodic systems need to compute the electron density from given Hamiltonian and, in case of non-orthogonal basis sets, overlap matrices. System sizes can range from few…
The development of an integrated space-air-ground network (SAGIN) requires sophisticated satellite Internet emulation tools that can handle complex, dynamic topologies and offer in-depth analysis. Existing emulation platforms struggle with…
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…
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.…
Ultrasound imaging is developing an open-source ecosystem, especially for software frameworks. Little exists on the open-hardware side. Hence a focus was put on producing easy-to-use technological (hardware and software) kit to allow anyone…
Sonification, or conveying data using non-verbal audio, is a relatively niche but growing approach for presenting data across multiple specialist domains including astronomy, climate science, and beyond. The STRAUSS Python package aims to…
Engineering efficient implementations of compact and succinct structures is a time-consuming and challenging task, since there is no standard library of easy-to- use, highly optimized, and composable components. One consequence is that…
Machine learning interatomic potentials (MLIPs) enable atomistic simulations with near ab initio accuracy at significantly reduced computational cost, but their broader adoption is often limited by fragmented tooling, limited scalability,…