Related papers: eminus -- Pythonic electronic structure theory
The transmission electron microscope (TEM) has become an essential tool for innovation in nanoscience, material science, and biology. Despite these instruments being widely used across both industry and academia, academics may hesitate to…
Development of scientific and engineering software is usually different and could be more challenging than the development of conventional enterprise software. The authors were involved in a technology-transfer project between academia and…
Internet of Things (IoT) and smart wearable devices for personalized healthcare will require storing and computing ever-increasing amounts of data. The key requirements for these devices are ultra-low-power, high-processing capabilities,…
In computational physics, chemistry, and biology, the implementation of new techniques in a shared and open source software lowers barriers to entry and promotes rapid scientific progress. However, effectively training new software users…
Pyrit is a field simulation software based on the finite element method written in Python to solve coupled systems of partial differential equations. It is designed as a modular software that is easily modifiable and extendable. The…
We present the design of a flexible quantum-chemical method development framework, which supports employing any type of basis function. This design has been implemented in the light-weight program package molsturm, yielding a…
ScopeSim is a flexible multipurpose instrument data simulation framework built in Python. It enables both raw and reduced observation data to be simulated for a wide range of telescopes and instruments quickly and efficiently on a personal…
Usability evaluation has received considerable attention from both the research and practice communities. While there are many evaluation tools available, the Software Usability Scale (SUS) is the most widely used. In this paper, we…
This work introduces ParAMS -- a versatile Python package that aims to make parameterization workflows in computational chemistry and physics more accessible, transparent and reproducible. We demonstrate how ParAMS facilitates the parameter…
This is a companion Focus Demonstration article to the PyMUSE python package, demonstrating its usage and utilities for VLT/MUSE data analysis, that include a wide range of options for spectra extractions, the creation of different types of…
The analysis of experimental results with Python often requires writing many code scripts which all need access to the same set of functions. In a common field of research, this set will be nearly the same for many users. The qspec Python…
We present a novel open-source Python framework called NanoNET (Nanoscale Non-equilibrium Electron Transport) for modelling electronic structure and transport. Our method is based on the tight-binding method and non-equilibrium Green's…
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust scheme to drive large-scale atomistic simulations, in which…
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows.…
Developing complex engineered systems (CES) poses significant challenges for engineers, managers, designers, and businesspeople alike due to the inherent complexity of the systems and contexts involved. Furthermore, experts have expressed…
Qudi is a general, modular, multi-operating system suite written in Python 3 for controlling laboratory experiments. It provides a structured environment by separating functionality into hardware abstraction, experiment logic and user…
We describe OHBA Software Library for the analysis of electrophysiological data (osl-ephys). This toolbox builds on top of the widely used MNE-Python package and provides unique analysis tools for magneto-/electro-encephalography (M/EEG)…
Advanced reverse engineering tools are required to cope with the complexity of software systems and the specific requirements of numerous different tasks (re-architecturing, migration, evolution). Consequently, reverse engineering tools…
In the modern semiconductor industry, automatic generation of parameterized and recurring layout structures plays an important role and should be present as a feature in Electronic Design Automation (EDA)-tools. Currently these layout…
When designing new web applications, developers must cope with different kinds of constraints relative to the resources they rely on: software, hardware, network, online micro-services, or any combination of the mentioned entities.…