Computer Physics Communications最新文献

{"title":"Combustion Toolbox: An open-source thermochemical code for gas- and condensed-phase problems involving chemical equilibrium","authors":"Alberto Cuadra,&nbsp;César Huete,&nbsp;Marcos Vera","doi":"10.1016/j.cpc.2025.110004","DOIUrl":"10.1016/j.cpc.2025.110004","url":null,"abstract":"<div><div>The Combustion Toolbox (CT) is a newly developed open-source thermochemical code designed to solve problems involving chemical equilibrium for both gas- and condensed-phase species. The kernel of the code is based on the theoretical framework set forth by NASA’s computer program CEA (Chemical Equilibrium with Applications) while incorporating new algorithms that significantly improve both convergence rate and robustness. The thermochemical properties are computed under the ideal gas approximation using an up-to-date version of NASA’s 9-coefficient polynomial fits. These fits use the Third Millennium database, which includes the available values from Active Thermochemical Tables. Combustion Toolbox is programmed in MATLAB with an object-oriented architecture composed of three main modules: CT-EQUIL, CT-SD, and CT-ROCKET. The kernel module, CT-EQUIL, minimizes the Gibbs/Helmholtz free energy of the system using the technique of Lagrange multipliers combined with a multidimensional Newton-Raphson method, upon the condition that two state functions are used to define the mixture properties (e.g., enthalpy and pressure). CT-SD solves processes involving strong changes in dynamic pressure, such as steady shock and detonation waves under normal and oblique incidence angles. Finally, CT-ROCKET estimates rocket engine performance under highly idealized conditions. The new tool is equipped with a versatile Graphical User Interface and has been successfully used for teaching and research activities over the last six years. Results are in excellent agreement with CEA, Cantera within Caltech’s Shock and Detonation Toolbox (SD-Toolbox), and the Thermochemical Equilibrium Abundances (TEA) code. CT is available under an open-source GPLv3 license via GitHub <span><span>https://github.com/CombustionToolbox/combustion_toolbox</span><svg><path></path></svg></span>, and its documentation can be found in <span><span>https://combustion-toolbox-website.readthedocs.io</span><svg><path></path></svg></span>.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"320 ","pages":"Article 110004"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880067","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Automation of a matching on-shell calculator","authors":"Javier López Miras,&nbsp;Fuensanta Vilches","doi":"10.1016/j.cpc.2025.109935","DOIUrl":"10.1016/j.cpc.2025.109935","url":null,"abstract":"<div><div>We introduce <span>mosca</span>, a <span>Mathematica</span> package designed to facilitate on-shell calculations in effective field theories (EFTs). This initial release focuses on the reduction of Green’s bases to physical bases, as well as transformations between arbitrary operator bases. The core of the package is based on a diagrammatic on-shell matching procedure, grounded in the equivalence of physical observables derived from both redundant and non-redundant Lagrangians. <span>mosca</span> offers a complete set of tools for performing basis transformations, diagram isomorphism detection, numerical substitution of kinematic configurations, and symbolic manipulation of algebraic expressions. Planned future developments include extension to one-loop computations, thus providing support for EFT renormalization directly in a physical basis and automated computation of one-loop finite matching, including contributions from evanescent operators.</div><div><strong>PROGRAM SUMMARY</strong> <em>Program Title:</em> mosca <em>CPC Library link to program files:</em> (to be added by Technical Editor) <em>Developer’s repository link:</em> <span><span>https://gitlab.com/matchingonshell/mosca</span><svg><path></path></svg></span> <em>Licensing provisions:</em> GPLv3 <em>Programming language:</em> Mathematica <em>Nature of problem:</em> Matching calculations in effective field theories are traditionally performed off-shell, involving complicated basis reductions through non-trivial field redefinitions to eliminate redundant operators. This process is algebraically intensive and prone to errors. Although on-shell matching, which focuses directly on physical observables, could simplify these steps by avoiding field redefinitions, it has been considered impractical due to the presence of apparent non-localities that must cancel precisely. Automating on-shell matching has therefore been a long-standing challenge. <em>Solution method:</em> Our approach is based on a numerical solution of the on-shell matching equations, which naturally and effortlessly enforces the delicate cancellation of non-local terms between the full theory and the effective theory. By employing rational on-shell kinematics, the method achieves an exact analytic solution despite using numerical techniques. This allows the matching to be performed entirely within a physical operator basis. <em>Additional comments including restrictions and unusual features:</em> The workflow for handling Lagrangians and Feynman diagrams in mosca is based on the integration of FeynArts and FeynCalc. Consequently, users need to provide specific FeynArts model files patched for compatibility with FeynCalc. Additionally, a specialized input format is required to define Wilson coefficients along with their corresponding EFT order (EFTOrder). These requirements ensure the correct processing of models and coefficients.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"320 ","pages":"Article 109935"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145681672","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"SpectraMatcher: A python program for interactive analysis and peak assignment of vibronic spectra","authors":"Johanna Langner,&nbsp;Isabelle Weber,&nbsp;Henryk A. Witek,&nbsp;Yuan-Pern Lee","doi":"10.1016/j.cpc.2025.109945","DOIUrl":"10.1016/j.cpc.2025.109945","url":null,"abstract":"<div><div><em>SpectraMatcher</em> is a cross-platform desktop application for interactive comparison of experimental and computed vibronic spectra, designed to assist in the recognition and assignment of spectral patterns. It provides an intuitive graphical interface — with no coding or scripting required — for importing experimental spectra, visualizing them alongside the corresponding theoretical spectra constructed from Gaussian frequency calculations, and adjusting key parameters such as peak width, intensity scaling factors, and vibration-type-specific anharmonic corrections. <em>SpectraMatcher</em> features an automated peak-matching algorithm that assigns experimental and computed peaks based on their intensity ratio and proximity. Assignments and spectra can be exported in multiple formats for publication or for further analysis. The software remains responsive even for large datasets, and supports efficient and reproducible interpretation of vibronic spectra.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"320 ","pages":"Article 109945"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145616217","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Fantômas unconfined: global QCD fits with Bézier parameterizations","authors":"Lucas Kotz ,&nbsp;Aurore Courtoy ,&nbsp;T.J. Hobbs ,&nbsp;Pavel Nadolsky ,&nbsp;Fredrick Olness ,&nbsp;Maximiliano Ponce-Chavez ,&nbsp;Varada Purohit","doi":"10.1016/j.cpc.2025.109969","DOIUrl":"10.1016/j.cpc.2025.109969","url":null,"abstract":"<div><div><span>Fantômas</span> is a C++ toolkit for exploring the parametrization dependence of parton distribution functions (PDFs) and other correlator functions in quantum chromodynamics (QCD). <span>Fantômas</span> facilitates the generation of adaptable polynomial parametrizations for PDFs, called metamorphs, to find best-fit PDF solutions and quantify the epistemic uncertainty associated with the parametrizations during their fitting. The method employs Bézier curves as universal approximators for a variety of PDF shapes. Integrated into the <span>xFitter</span> framework for the global QCD analysis, <span>Fantômas</span> provides a foundation for general models of PDFs, while reducing the computational time compared to the approaches utilizing traditional polynomial parametrizations as well as providing an interpretable alternative to neural-network-based models. This paper outlines the structure and practical usage of the <span>Fantômas</span> toolkit, including its inputs, outputs, and implementation within <span>xFitter</span>. It also provides a practical example of using <span>Fantômas</span> for uncertainty quantification as well as the combination of PDF fits into a single ensemble.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"320 ","pages":"Article 109969"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145880064","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"PWACG: Partial wave analysis code generator supporting Newton-conjugate gradient method","authors":"Xiang Dong ,&nbsp;Yu-Chang Sun ,&nbsp;Chu-Cheng Pan ,&nbsp;Ao-Yan Cheng ,&nbsp;Ao-Bo Wang ,&nbsp;Hao Cai ,&nbsp;Kai Zhu","doi":"10.1016/j.cpc.2025.109963","DOIUrl":"10.1016/j.cpc.2025.109963","url":null,"abstract":"<div><div>This paper introduces a novel Partial Wave Analysis Code Generator (PWACG) that automatically generates high-performance partial wave analysis codes. This is achieved by leveraging the JAX automatic differentiation library and the jinja2 template engine. The resulting code is constructed using the high-performance API of JAX, and includes support for the Newton’s Conjugate Gradient optimization method, as well as the full utilization of parallel computing capabilities offered by GPUs. By harnessing these advanced computing techniques, PWACG demonstrates a significant advantage in efficiently identifying global optimal points compared to conventional partial wave analysis software packages.</div><div><strong>PROGRAM SUMMARY</strong></div><div>• <strong>Program Title:</strong> PWACG: Partial Wave Analysis Code Generator</div><div>• <strong>CPC Library link to program files:</strong> <span><span>https://doi.org/10.17632/47ppcnx77x.1</span><svg><path></path></svg></span></div><div>• <strong>Licensing provisions:</strong> This software is distributed under the MIT License.</div><div>• <strong>Programming language:</strong> Python</div><div>• <strong>External routines/libraries:</strong> jaxlib, jax, jinja2, matplotlib, numpy, scipy</div><div>• <strong>Nature of problem:</strong> The program addresses the need for high-performance computational tools in high-energy physics partial wave analysis (PWA). It introduces the Newton-conjugate gradient method for optimization, enhancing the accuracy and stability of fits.</div><div>• <strong>Solution method:</strong> PWACG employs code generation and automatic differentiation techniques to automate the creation of PWA code. It leverages the computational capabilities of JAX for efficient execution and supports advanced features such as multi-GPU computation.</div><div>• <strong>GitHub repository:</strong> <span><span>https://github.com/caihao/PWACG</span><svg><path></path></svg></span></div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"320 ","pages":"Article 109963"},"PeriodicalIF":3.4,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145786464","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"JANC: A cost-effective, differentiable compressible reacting flow solver featured with JAX-based adaptive mesh refinement","authors":"Haocheng Wen ,&nbsp;Faxuan Luo ,&nbsp;Sheng Xu,&nbsp;Bing Wang","doi":"10.1016/j.cpc.2025.109915","DOIUrl":"10.1016/j.cpc.2025.109915","url":null,"abstract":"&lt;div&gt;&lt;div&gt;The compressible reacting flow numerical solver is an essential tool in the study of combustion, energy disciplines, as well as in the design of industrial power and propulsion devices. We have established the first JAX-based (a Python library developed by Google for accelerator-oriented array computation and high-performance numerical computing) block-structured adaptive mesh refinement (AMR) framework, called JAX-AMR, and then developed a fully-differentiable solver for compressible reacting flows, named JANC. JANC is implemented in Python and features automatic differentiation capabilities, enabling an efficient integration of the solver with machine learning. Furthermore, benefited by multiple acceleration features such as accelerated linear algebra (XLA)-powered Just-In-Time (JIT) compilation, GPU/TPU computing, parallel computing, and AMR, the computational efficiency of JANC has been significantly improved. In a comparative test of a two-dimensional detonation tube case, the computational cost of the JANC core solver, running on a single A100 GPU, was reduced to 1% of that of OpenFOAM, which was parallelized across 384 CPU cores. When the AMR method is enabled for both solvers, JANC’s computational cost can be reduced to 1-2% of that of OpenFOAM. The core solver of JANC has also been tested for parallel computation on a 4-card A100 setup, demonstrating its convenient and efficient parallel computing capability. JANC also shows strong compatibility with machine learning by combining adjoint optimization to make the whole dynamic trajectory efficiently differentiable. JANC provides a new generation of high-performance, cost-effective, and high-precision solver framework for large-scale numerical simulations of compressible reacting flows and related machine learning research.&lt;/div&gt;&lt;div&gt;Program summary&lt;/div&gt;&lt;div&gt;&lt;em&gt;Program title&lt;/em&gt;: JAX-AMR and JANC&lt;/div&gt;&lt;div&gt;&lt;em&gt;CPC Library link to program files&lt;/em&gt;: &lt;span&gt;&lt;span&gt;https://doi.org/10.17632/pkbxp5tm8w.1&lt;/span&gt;&lt;svg&gt;&lt;path&gt;&lt;/path&gt;&lt;/svg&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;&lt;em&gt;Developer’s repository link&lt;/em&gt;: &lt;span&gt;&lt;span&gt;https://github.com/JA4S/JAX-AMR&lt;/span&gt;&lt;svg&gt;&lt;path&gt;&lt;/path&gt;&lt;/svg&gt;&lt;/span&gt;, &lt;span&gt;&lt;span&gt;https://github.com/JA4S/JANC&lt;/span&gt;&lt;svg&gt;&lt;path&gt;&lt;/path&gt;&lt;/svg&gt;&lt;/span&gt;&lt;/div&gt;&lt;div&gt;Licensing provisions: MIT&lt;/div&gt;&lt;div&gt;Programming language: Python&lt;/div&gt;&lt;div&gt;&lt;em&gt;Nature of problem&lt;/em&gt;: The numerical solution of compressible reactive flows plays a crucial role in combustion, energy utilization, and the design and manufacturing of propulsion systems. However, the multi-species nature, highly transient behavior, and strong numerical stiffness of reactive flows lead to significantly higher computational costs compared to conventional flow problems. In addition, conventional reactive flow solvers are typically built on Fortran or C++ frameworks, making them difficult to integrate with data-driven methods based on existing Python ecosystems—particularly gradient-based optimization techniques such as machine learning","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"319 ","pages":"Article 109915"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145517651","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Particle collisionality in scaled kinetic plasma simulations","authors":"S.R. Totorica ,&nbsp;K.V. Lezhnin ,&nbsp;W. Fox","doi":"10.1016/j.cpc.2025.109899","DOIUrl":"10.1016/j.cpc.2025.109899","url":null,"abstract":"<div><div>Kinetic plasma processes, such as magnetic reconnection, collisionless shocks, and turbulence, are fundamental to the dynamics of astrophysical and laboratory plasmas. Simulating these processes often requires particle-in-cell (PIC) methods, but the computational cost of fully kinetic simulations can necessitate the use of artificial parameters, such as a reduced speed of light and ion-to-electron mass ratio, to decrease expense. While these approximations can preserve overall dynamics under specific conditions, they introduce nontrivial impacts on particle collisionality that are not yet well understood. In this work, we develop a method to scale particle collisionality in simulations employing an artificial speed of light and/or an artificial ion-to-electron mass ratio. By introducing species-dependent scaling factors, we independently adjust inter- and intra-species collision rates to better replicate the collisional properties of the physical system. Our approach maintains the fidelity of electron and ion transport properties while preserving critical relaxation rates, such as energy exchange timescales, within the limits of weakly collisional plasma theory. We demonstrate the accuracy of this scaling method through benchmarking tests against theoretical relaxation rates and connecting to fluid theory, highlighting its ability to retain key transport properties. Existing collisional PIC implementations can be easily modified to include this scaling, which will enable deeper insights into the behavior of marginally collisional plasmas across various contexts.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"319 ","pages":"Article 109899"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145464292","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Acceleration of the CASINO quantum Monte Carlo software using graphics processing units and OpenACC","authors":"B. Thorpe ,&nbsp;M.J. Smith ,&nbsp;P.J. Hasnip ,&nbsp;N.D. Drummond","doi":"10.1016/j.cpc.2025.109900","DOIUrl":"10.1016/j.cpc.2025.109900","url":null,"abstract":"<div><div>We describe how quantum Monte Carlo calculations using the CASINO software can be accelerated using graphics processing units (GPUs) and OpenACC. In particular we consider offloading Ewald summation, the evaluation of long-range two-body terms in the Jastrow correlation factor, and the evaluation of orbitals in a blip basis set. We present results for three- and two-dimensional homogeneous electron gases and <em>ab initio</em> simulations of bulk materials, showing that significant speedups of up to a factor of 2.5 can be achieved by the use of GPUs when several hundred particles are included in the simulations. The use of single-precision arithmetic can improve the speedup further without significant detriment to the accuracy of the calculations.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"319 ","pages":"Article 109900"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145464293","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Reconstructing Laurent expansion of rational functions using p-adic numbers","authors":"Tianya Xia,&nbsp;Li Lin Yang","doi":"10.1016/j.cpc.2025.109908","DOIUrl":"10.1016/j.cpc.2025.109908","url":null,"abstract":"<div><div>We propose a novel method for reconstructing Laurent expansion of rational functions using <span><math><mi>p</mi></math></span>-adic numbers. By evaluating the rational functions in <span><math><mi>p</mi></math></span>-adic fields rather than finite fields, it is possible to probe the expansion coefficients simultaneously, enabling their reconstruction from a single set of evaluations. Compared with the reconstruction of the full expression, constructing the Laurent expansion to the first few orders significantly reduces the required computational resources. Our method can handle expansions with respect to more than one variables simultaneously. Among possible applications, we anticipate that our method can be used to simplify the integration-by-parts reduction of Feynman integrals in cutting-edge calculations.</div><div><strong>PROGRAM SUMMARY</strong> <em>Manuscript Title:</em> Reconstructing Laurent expansion of rational functions using p-adic numbers</div><div><em>Authors:</em> Tianya Xia, Li Lin Yang</div><div><em>Program Title:</em> LaurentExpPadicReconstruct</div><div><em>CPC Library link to program files:</em> (to be added by Technical Editor)</div><div><em>Licensing provisions:</em> GPLv3</div><div><em>Programming language:</em> C++</div><div><em>External routines/libraries:</em> FireFly, FLINT</div><div><em>Nature of problem:</em> Reconstructing Laurent expansion of rational function arising in the IBP reuduction of Feynman Integrals.</div><div><em>Solution method:</em> Uses p-adic numbers combined with rational function reconstruction over finite fields.</div><div><em>Running time:</em> Typically ranges from several minutes to a few hours, depending on the size and algebraic complexity of the input.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"319 ","pages":"Article 109908"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145464407","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Portal for high-precision atomic data and computation","authors":"Amani Kiruga ,&nbsp;Charles Cheung ,&nbsp;Dmytro Filin ,&nbsp;Parinaz Barakhshan ,&nbsp;Akshay Bhosale ,&nbsp;Vipul Badhan ,&nbsp;Bindiya Arora ,&nbsp;Rudolf Eigenmann ,&nbsp;Marianna S. Safronova","doi":"10.1016/j.cpc.2025.109951","DOIUrl":"10.1016/j.cpc.2025.109951","url":null,"abstract":"<div><div>We’ve developed a scalable and sustainable online atomic data portal with an automated interface for easy update and addition of new data. The current portal provides energies, transition matrix elements, transition rates, radiative lifetimes, branching ratios, polarizabilities, hyperfine constants, and other data, for 28 atoms and ions. It also features an interactive polarizability plotting interface for neutral atoms and singly-charged ions. The data production is supported by recent developments of open-access atomic software based on our research codes, including new workflow algorithms, which allow large volumes of such data to be generated with automated accuracy assessments. This entails a new method of comparing our calculated values with data from the NIST Atomic Spectra Database. All calculated values include estimated uncertainties. Data for more systems will be added in the future. Experimental values are included with references, where high-precision data are available.</div></div>","PeriodicalId":285,"journal":{"name":"Computer Physics Communications","volume":"319 ","pages":"Article 109951"},"PeriodicalIF":3.4,"publicationDate":"2026-02-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145576712","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}