Related papers: eminus -- Pythonic electronic structure theory
In this paper, we introduce eipy--an open-source Python package for developing effective, multi-modal heterogeneous ensembles for classification. eipy simultaneously provides both a rigorous, and user-friendly framework for comparing and…
The study of complex many-body systems via analysis of the trajectories of the units that dynamically move and interact within them is a non-trivial task. The workflow for extracting meaningful information from the raw trajectory data is…
Modern software engineering of electronic structure codes has seen a paradigm shift from monolithic workflows towards object-based modularity. Software objectivity allows for greater flexibility in the application of electronic structure…
We present Quantum MASALA, a compact package that implements different electronic structure methods in Python using the plane-wave basis. Within just 8100 lines of pure Python code, we have implemented Density Functional Theory (DFT),…
Small and wide angle x-ray scattering tensor tomography are powerful methods for studying anisotropic nanostructures in a volume-resolved manner, and are becoming increasingly available to users of synchrotron facilities. The analysis of…
We present Theseus, an efficient application-agnostic open source library for differentiable nonlinear least squares (DNLS) optimization built on PyTorch, providing a common framework for end-to-end structured learning in robotics and…
Models used for control design are, to some degree, uncertain. Model uncertainty must be accounted for to ensure the robustness of the closed-loop system. $\mu$-analysis and $\mu$-synthesis methods allow for the analysis and design of…
To reduce and analyze astronomical images, astronomers can rely on a wide range of libraries providing low-level implementations of legacy algorithms. However, combining these routines into robust and functional pipelines requires a major…
Electronic-structure theory is the foundation of the description of materials including multiscale modeling of their properties and functions. Obviously, without sufficient accuracy at the base, reliable predictions are unlikely at any…
We review design and development decisions and their impact for the open source code Nmag from a software engineering in computational science point of view. We summarise lessons learned and recommendations for future computational science…
Traditional massive multiple-input multiple-output (MIMO) information theory adopt non-physically consistent assumptions, including white-noised, scalar-quantity, far-field, discretized, and monochromatic EM fields, which mismatch the…
Liquid chromatography-mass spectrometry (LC-MS/MS) data analysis requires adaptable software solutions to meet diverse analytical needs. We present eMZed 3, a modern Python framework for flexible and interactive analysis of LC-MS/MS data.…
There are numerous e-assessment systems devoted to specific domains under diverse license models. Cost, extensibility, and maintainability are relevant issues for an institution. Ease of use and inclusion into courses are educator's main…
DESlib is an open-source python library providing the implementation of several dynamic selection techniques. The library is divided into three modules: (i) \emph{dcs}, containing the implementation of dynamic classifier selection methods…
There are numerous approaches to building analysis applications across the high-energy physics community. Among them are Python-based, or at least Python-driven, analysis workflows. We aim to ease the adoption of a Python-based analysis…
A computational nanophotonic design library for gradient-based optimization called SPINS is presented. Borrowing the concept of computational graphs, SPINS is a design framework that emphasizes flexibility and reproducible results. The…
Predictive simulations and experimental design involving extreme aero-chemo-thermo-mechanical regimes require high-fidelity material representation across diverse physical states. However, data for metals, polymers, and propellants,…
Based on the Arduino development platform, Plasduino is an open-source data acquisition framework specifically designed for educational physics experiments. The source code, schematics and documentation are in the public domain under a GPL…
Structural Equation Modeling (SEM) is an umbrella term that includes numerous multivariate statistical techniques that are employed throughout a plethora of research areas, ranging from social to natural sciences. Until recently, SEM…
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…