Computer Physics Communications
Published on behalf of Elsevier
ISSN: 00104655
Datasets associated with articles published in Computer Physics Communications

KEWPIE2: A Cascade Code for the Study of Dynamical Decay of Excited Nuclei
KEWPIE–a cascade code devoted to investigating the dynamical decay of excited nuclei, specially designed for treating very low probability events related to the synthesis of superheavy nuclei formed in fusion–evaporation reactions–has been improved and in C++… 
Efficient computation of Laguerre polynomials
An efficient algorithm and a Fortran 90 module (LaguerrePol) for computing Laguerre polynomials L_n^(α)(z) are presented. The standard threeterm recurrence relation satisfied by the polynomials and different types of asymptotic expansions valid for n large α… 
pyIAST: Ideal Adsorbed Solution Theory (IAST) Python Package
Ideal adsorbed solution theory (IAST) is a widelyused thermodynamic framework to readily predict mixedgas adsorption isotherms from a set of purecomponent adsorption isotherms. We present an opensource, userfriendly Python package, pyIAST, to perform IAST… 
SOSpin, a C++ library for Yukawa decomposition in SO(2N) models
We present in this paper the SOSpin library, which calculates an analytic decomposition of the Yukawa interactions invariant under any SO(2N) group in terms of an SU(N) basis. We make use of the oscillator expansion formalism, where the SO(2N) spinor are in of… 
MCMC2 (version 1.1.2): A Monte Carlo code for multiply charged clusters
This version of the MCMC2 program corrects several glitches of earlier versions and adapts the keyword environment of radial, angular, and evaporation histograms to remove some useless columns in the data files or simply prevent their creation, when desired.… 
EMUstack: an open source route to insightful electromagnetic computation via the Bloch mode scattering matrix method
We describe EMUstack, an opensource implementation of the Scattering Matrix Method (SMM) for solving field problems in layered media. The fields inside nanostructured layers are described in terms of Bloch modes that are found using the Finite Element Method… 
New version of hexecs, the Bspline implementation of exterior complex scaling method for solution of electron–hydrogen scattering
We provide an updated version of the program hexecs originally presented in Comput. Phys. Commun. 185 (2014) 2903–2912. The original version used an iterative method preconditioned by the incomplete LU factorization (ILU), which–though very stable and a large… 
mr: A C++ library for the matching and running of the Standard Model parameters
We present the C++ program library mr that allows us to reliably calculate the values of the running parameters in the Standard Model at high energy scales. The initial conditions are obtained by relating the running parameters in the View the MS scheme to at… 
An analytical benchmark and a Mathematica program for MD codes: Testing LAMMPS on the 2nd generation Brenner potential
An analytical benchmark and a simple consistent Mathematica program are proposed for graphene and carbon nanotubes, that may serve to test any molecular dynamics code implemented with REBO potentials. By exploiting the benchmark, we checked results produced by… 
APINetworks Java. A Java approach to the efficient treatment of largescale complex networks
We present a new version of the core structural package of our Application Programming Interface, APINetworks, for the treatment of complex networks in arbitrary computational environments. The new version is written in Java and presents several advantages the… 
Potential Optimization Software for Materials (POSMat)
The Potential Optimization Software for Materials package (POSMat) is presented. POSMat is a powerful tool for the optimization of classical empirical interatomic potentials for use in atomic scale simulations, of which molecular dynamics is the most of the to… 
NORSE: A solver for the relativistic nonlinear FokkerPlanck equation for electrons in a homogeneous plasma
Energetic electrons are of interest in many types of plasmas, however previous modelling of their properties have been restricted to the use of linear Fokker–Planck collision operators or nonrelativistic formulations. Here, we describe a fully nonlinear of a… 
WavePacket: A Matlab package for numerical quantum dynamics. I: Closed quantum systems and discrete variable representations
WavePacket is an opensource program package for the numerical simulation of quantummechanical dynamics. It can be used to solve timeindependent or timedependent linear Schrödinger and Liouville–von Neumannequations in one or more dimensions. Also coupled… 
Nearthreshold production of heavy quarks with QQbar_threshold
We describe the QQbar_threshold library for computing the production cross section of heavy quark–antiquark pairs near threshold at electronpositron colliders. The prediction includes all presently known QCD, electroweak, Higgs, and nonresonant corrections in… 
ATrack: A new approach for detection of moving objects in FITS images
We have developed a fast, opensource, crossplatform pipeline, called ATrack, for detecting the moving objects (asteroids and comets) in sequential telescope images in FITS format. The pipeline is coded in Python 3. The moving objects are detected using a We… 
CoFlame: A Refined and Validated Numerical Algorithm for Modeling Sooting Laminar Coflow Diffusion Flames
Mitigation of soot emissions from combustion devices is a global concern. For example, recent EURO 6 regulations for vehicles have placed stringent limits on soot emissions. In order to allow design engineers to achieve the goal of reduced soot emissions, they… 
FEMSIM+HRMC: Simulation of and Structural Refinement using Fluctuation Electron Microscopy for Amorphous Materials
FEMSIM, a Fortran code, is used to simulate the fluctuation electron microscopy signal, the variance, V(k), from a model atomic structure. FEMSIM has been incorporated into a hybridreverse Monte Carlo code that combines an embedded atom or Finnis–Sinclair the… 
SYVA: A program to analyze symmetry of molecules based on vector algebra
Symmetry is a useful concept in physics and chemistry. It can be used to find out some simple properties of a molecule or simplify complex calculations. In this paper a simple vector algebraic method is described to determine all symmetry elements of an To out… 
FIESTA 4: optimized Feynman integral calculations with GPU support
This paper presents a new major release of the program FIESTA (Feynman Integral Evaluation by a Sector decomposiTion Approach). The new release is mainly aimed at optimal performance at large scales when one is increasing the number of sampling points in to… 
Continuoustime hybridization expansion quantum impurity solver for multiorbital systems with complex hybridizations
We describe an opensource implementation of the continuoustime hybridizationexpansion quantum Monte Carlo method for impurity models with general instantaneous twobody interactions and complex hybridization functions. The code is built on an updated of the…