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Computer Physics Communications

ISSN: 0010-4655

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Datasets associated with articles published in Computer Physics Communications

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  • CepGen – A generic central exclusive processes event generator for hadron-hadron collisions
    We present an event generator for the simulation of central exclusive processes in hadron-hadron reactions. Among others, it implements the two-photon production of lepton pairs previously introduced in LPAIR. As a proof of principle, we show that the two approaches are numerically consistent. The k_T-factorized description of this process is also handled, along with the two-photon production of a quark, or a W^+- gauge boson pair. This toolbox may be used as a common framework for the definition of many other processes following this approach. Additionally, photoproduction and other photon induced processes are also considered, or being implemented.
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  • Empathes: A general code for nudged elastic band transition states search
    An easy and flexible interface, Empathes (Extensible Minimum PATH EStimator), that allows to perform Nudged Elastic Band calculation for the determination of transition states is presented. The code is designed to be easily modified, in order to be associated with the user's preferred calculation software, even with those which implement composite approaches. In particular, the interfaces to Gaussian and Siesta programs are discussed in details, being the former only used for testing purpose, while the latter can be productively employed for transition states search with that commonly used density functional theory software for periodic calculations.
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  • MAELAS 2.0: A new version of a computer program for the calculation of magneto-elastic properties
    MAELAS is a computer program for the calculation of magnetocrystalline anisotropy energy, anisotropic magnetostrictive coefficients and magnetoelastic constants in an automated way. The method originally implemented in version 1.0 of MAELAS was based on the length optimization of the unit cell, proposed by Wu and Freeman, to calculate the anisotropic magnetostrictive coefficients. We present here a revised and updated version (v2.0) of MAELAS, where we added a new methodology to compute anisotropic magnetoelastic constants from a linear fitting of the energy versus applied strain. We analyze and compare the accuracy of both methods showing that the new approach is more reliable and robust than the one implemented in version 1.0, especially for non-cubic crystal symmetries. This analysis also helps us find that the accuracy of the method implemented in version 1.0 could be improved by using deformation gradients derived from the equilibrium magnetoelastic strain tensor, as well as potential future alternative methods like the strain optimization method. Additionally, we clarify the role of the demagnetized state in the fractional change in length, and derive the expression for saturation magnetostriction for polycrystals with trigonal, tetragonal and orthorhombic crystal symmetry. In this new version, we also fix some issues related to trigonal crystal symmetry found in version 1.0.
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  • PArthENoPE revolutions
    This paper presents the main features of a new and updated version of the program PArthENoPE, which the community has been using for many years for computing the abundances of light elements produced during Big Bang Nucleosynthesis. This is the third release of the PArthENoPE code, after the 2008 and the 2018 ones, and will be distributed from the code's website, http://parthenope.na.infn.it. Apart from minor changes, the main improvements in this new version include a revisited implementation of the nuclear rates for the most important reactions of deuterium destruction, 2H(p,γ)^3 He, 2H(d, n)^3 He and 2H(d, p)^3 H, and a re-designed GUI, which extends the functionality of the previous one. The new GUI, in particular, supersedes the previous tools for running over grids of parameters with a better management of parallel runs, and it offers a brand-new set of functions for plotting the results.
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  • Migration of hyper-fractal analysis from visual basic 6 to C# .Net
    In Grossu et al. (Comput. Phys. Commun. 184 (2013) 1812–1813) we presented Hyper-Fractal Analysis, a visual tool for estimating the fuzzy fractal dimension of images and 4D objects. As Visual Basic 6 could be considered an outdated language, with limited Object-Oriented Programming capabilities, migrating the application to C# .Net was treated in high priority. Following the goal of creating a highly reusable fractal analysis library, the code was also refactored to SOLID. Together with various improvements, the.Net version is also providing new tools for iso-fractal areas identification. The project success was confirmed by a comparative old/new version study. On the other hand, the most relevant functionalities were covered by unit tests.
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  • LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales
    Since the classical molecular dynamics simulator LAMMPS was released as an open source code in 2004, it has become a widely-used tool for particle-based modeling of materials at length scales ranging from atomic to mesoscale to continuum. Reasons for its popularity are that it provides a wide variety of particle interaction models for different materials, that it runs on any platform from a single CPU core to the largest supercomputers with accelerators, and that it gives users control over simulation details, either via the input script or by adding code for new interatomic potentials, constraints, diagnostics, or other features needed for their models. As a result, hundreds of people have contributed new capabilities to LAMMPS and it has grown from fifty thousand lines of code in 2004 to a million lines today. In this paper several of the fundamental algorithms used in LAMMPS are described along with the design strategies which have made it flexible for both users and developers. We also highlight some capabilities recently added to the code which were enabled by this flexibility, including dynamic load balancing, on-the-fly visualization, magnetic spin dynamics models, and quantum-accuracy machine learning interatomic potentials.
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  • UnDiFi-2D: An unstructured discontinuity fitting code for 2D grids
    UnDiFi-2D, an open source (free software) Unstructured-grid, Discontinuity Fitting code, is presented. The aim of UnDiFi-2D is to model gas-dynamic discontinuities in two-dimensional (2D) flows as if they were true discontinuities of null thickness that bound regions of the flow-field where a smooth solution to the governing PDEs exists. UnDiFi-2D therefore needs to be coupled with an unstructured CFD solver that is used to discretize the governing PDEs within the smooth regions of the flow-field. Two different, in-house developed, CFD solvers are also included in the current distribution. The main features of the UnDiFi-2D software can be summarized as follows: Programming language UnDiFi-2D is written in standard Fortran 77/95; its design is highly modular in order to enhance simplicity of use, maintenance and allow coupling with virtually any existing CFD solver; Usability, maintenance and enhancement In order to improve the usability, maintenance and enhancement of the code also the documentation has been carefully taken into account. The git distributed versioning system has been adopted to facilitate collaborative maintenance and code development; Copyrights UnDiFi-2D is a free software that anyone can use, copy, distribute, change and improve under the GNU Public License version 3. The present paper is a manifesto of the first public release of the UnDiFi-2D code. It describes the currently implemented features, which are the result of more than a decade of still ongoing CFD developments. This work is focused on the computational techniques adopted and a detailed description of the main characteristics is reported. UnDiFi-2D capabilities are demonstrated by means of examples test cases. The design of the code allows to easily include existing CFD codes and is aimed at ease code reuse and readability.
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  • A practical guide to writing a radiative transfer code
    Using our decades-long experience in radiative transfer (RT) code development for Earth science, we endeavor to reduce the knowledge gap of bringing RT from theory to code quickly. Despite numerous classic and recent literature, it is still hard to develop an RT code from scratch within a few weeks. It is equally hard to understand, not to mention modify, an existing “monster” RT code, for which the developer is either located remotely or has retired. Following the format of “Numerical Recipes” by Press et al., we collocate in this paper small pieces of necessary theory with corresponding small pieces of RT code. These are arranged in an order that is natural for code development, which is often opposite of the natural order for laying out the theoretical basis. We focus on the transfer of unpolarized monochromatic solar radiation in a plane-parallel atmosphere over a reflecting surface. Both the surface and the atmosphere are homogeneous (uniform) at all directions. The multiple scattering is numerically solved using the deterministic method of Gauss-Seidel iterations. Except for the presented Python-Numba open-source RT code gsit, the paper does not report any new scientific results, but rather serves as an academic demonstration. If development time is an issue or the reader is familiar with basic concepts of RT theory, we recommend proceeding directly to Sec. 3 “RT code development”.
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  • Complete Lagrangian and set of Feynman rules for scalar leptoquarks
    Leptoquarks (LQs) have attracted increasing attention within recent years, mainly since they can explain the flavor anomalies found in $R(D^{(*)})$, $b \rightarrow s \ell^+ \ell^-$ transitions and the anomalous magnetic moment of the muon. In this article, we lay the groundwork for further automated analyses by presenting the complete Lagrangian and the corresponding set of Feynman rules for scalar leptoquarks. This means we consider the five representations $\Phi_1, \Phi_{\tilde1}, \Phi_2, \Phi_{\tilde2}$ and $\Phi_3$ and include the triple and quartic self-interactions, as well as couplings to the Standard Model (SM) fermions, gauge bosons and the Higgs. The calculations are performed using FeynRules and all model files are publicly available online at https://gitlab.com/lucschnell/SLQrules.
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  • Merlin++, a flexible and feature-rich accelerator physics and particle tracking library
    Merlin++ is a C++ charged-particle tracking library developed for the simulation and analysis of complex beam dynamics within high energy particle accelerators. Accurate simulation and analysis of particle dynamics is an essential part of the design of new particle accelerators, and for the optimization of existing ones. Merlin++ is a feature-full library with focus on long-term tracking studies. A user may simulate distributions of protons or electrons in either single particle or sliced macro-particle bunches. The tracking code includes both straight and curvilinear coordinate systems allowing for the simulation of either linear or circular accelerator lattice designs, and uses a fast and accurate explicit symplectic integrator. Physics processes for common design studies have been implemented, including RF cavity acceleration, synchrotron radiation damping, on-line physical aperture checks and collimation, proton scattering, wakefield simulation, and spin-tracking. Merlin++ was written using C++ object orientated design practices and has been optimized for speed using multicore processors. This article presents an account of the program, including its functionality and guidance for use.
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