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Python is a particularly appealing language to carry out data analysis, owing in part to its user-friendly character as well as its access to well maintained and powerful libraries like NumPy and SciPy. Still, for the purpose of analyzing…

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pyspeckit is a toolkit and library for spectroscopic analysis in Python. We describe the pyspeckit package and highlight some of its capabilities, such as interactively fitting a model to data, akin to the historically widely-used splot…

Instrumentation and Methods for Astrophysics · Physics 2022-06-01 Adam Ginsburg , Vlas Sokolov , Miguel de Val-Borro , Erik Rosolowsky , Jaime E. Pineda , Brigitta M. Sipőcz , Jonathan D. Henshaw

The manipulation of the quantum states of light in linear optical systems has multiple applications in quantum optics and quantum computation. The package QOptCraft gives a collection of methods to solve some of the most usual problems when…

In modern-day astronomy, near-infrared, optical, and ultraviolet spectroscopy are indispensable for studying a wide range of phenomena, from measuring black hole masses to analyzing chemical abundances in stellar atmospheres. However,…

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QC Lab is an open-source Python package for QC dynamics simulations aimed to promote the development of QC algorithms, and their application to a wide variety of relevant model problems. It follows a modular design that facilitates…

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Python has become the prime language for application development in the Data Science and Machine Learning domains. However, data scientists are not necessarily experienced programmers. While Python lets them quickly implement their…

Distributed, Parallel, and Cluster Computing · Computer Science 2023-08-24 Oscar Castro , Pierrick Bruneau , Jean-Sébastien Sottet , Dario Torregrossa

Nonlinear Optical Spectroscopy is a well-developed field with theoretical and experimental advances that have aided multiple fields including chemistry, biology and physics. However, accurate quantum dynamical simulations based on model…

Quantum Physics · Physics 2023-12-19 S. A. Shah , Hao Li , Eric R. Bittner , Carlos Silva , Andrei Piryatinski

First-principles computational spectroscopy is a critical tool for interpreting experiment, performing structure refinement, and developing new physical understanding. Systematically setting up input files for different simulation codes and…

Computer simulation has become one of the most important tools in scientific research in many disciplines. Benefiting from the dynamical trajectories regulated by versatile interatomic interactions, various material properties can be…

Materials Science · Physics 2024-11-28 Y. -C. Hu , J. Tian

Context. Inferring spectral parameters from X-ray data is one of the cornerstones of high-energy astrophysics, and is achieved using software stacks that have been developed over the last twenty years and more. However, as models get more…

Instrumentation and Methods for Astrophysics · Physics 2024-10-23 Simon Dupourqué , Didier Barret , Camille M. Diez , Sébastien Guillot , Erwan Quintin

In recent times, quantum reservoir computing has emerged as a potential resource for time series prediction. Hence, there is a need for a flexible framework to test quantum circuits as nonlinear dynamical systems. We have developed a…

Quantum Physics · Physics 2024-01-22 Stanley Miao , Ola Tangen Kulseng , Alexander Stasik , Franz G. Fuchs

We present trainsum, a versatile Python package for doing computations with multidimensional quantics tensor trains: https://github.com/fh-igd-iet/trainsum. Using the Array API standard together with opt_einsum, trainsum allows the…

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`scores` is a Python package containing mathematical functions for the verification, evaluation and optimisation of forecasts, predictions or models. It supports labelled n-dimensional (multidimensional) data, which is used in many…

Raman spectroscopy is a non-destructive and label-free chemical analysis technique, which plays a key role in the analysis and discovery cycle of various branches of science. Nonetheless, progress in Raman spectroscopic analysis is still…

The Python functions distributed with this article can be used for calculating the parameters of multichannel quantum defect theory models describing excited bound states of complex atoms. These parameters are obtained by fitting a model to…

Atomic Physics · Physics 2024-09-20 R. M. Potvliege

The increasing availability of high-quality optical and near-infrared spectroscopic data, as well as advances in modelling techniques, have greatly expanded the scientific potential of spectroscopic studies. However, the software tools…

Instrumentation and Methods for Astrophysics · Physics 2025-12-23 Daniele Gasparri , Lorenzo Morelli , Umberto Battino , Jairo Méndez Abreu , Adriana de Lorenzo-Cáceres

The Python colorspace package provides a toolbox for mapping between different color spaces which can then be used to generate a wide range of perceptually-based color palettes for qualitative or quantitative (sequential or diverging)…

Graphics · Computer Science 2025-10-07 Reto Stauffer , Achim Zeileis

Major advancements in fields as diverse as biology and quantum computing have relied on a multitude of microscopic techniques. All optical, electron and scanning probe microscopy advanced with new detector technologies and integration of…

Instrumentation and Detectors · Physics 2023-03-01 Rama Vasudevan , Mani Valleti , Maxim Ziatdinov , Gerd Duscher , Suhas Somnath

PySCF is a general-purpose electronic structure platform designed from the ground up to emphasize code simplicity, both to aid new method development, as well as for flexibility in computational workflow. The package provides a wide range…

Superconducting quantum circuits are a promising hardware platform for realizing a fault-tolerant quantum computer. Accelerating progress in this field of research demands general approaches and computational tools to analyze and design…

Quantum Physics · Physics 2023-09-27 Taha Rajabzadeh , Zhaoyou Wang , Nathan Lee , Takuma Makihara , Yudan Guo , Amir H. Safavi-Naeini
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