Datasets associated with articles published in Computer Physics Communications

BASDet: Bayesian Approach(es) for Structure Determination from Single Molecule Xray Diffraction Images
Xray free electron lasers (XFEL) are expected to enable molecular structure determination in single molecule diffraction experiments. In this paper, we describe an implementation of two orthogonal Bayesian approaches, previously introduced in Walczak and of a… 
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… 
GenASiS Basics: Objectoriented utilitarian functionality for largescale physics simulations (Version 2)
GenASiSBasics provides Fortran 2003 classes furnishing extensible objectoriented utilitarian functionality for largescale physics simulations on distributed memory supercomputers. This functionality includes physical units and constants; display to the or to… 
A new method for improved global mapping forecast
The Maple package TimeS for time series analysis has a new feature and an improvement in forecasting by phase space reconstruction. An optional argument in the computational routines that allows the researcher to choose the different number of steps ahead to… 
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.… 
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… 
PUFoam: a novel opensource CFD solver for the simulation of expanding and reacting polyurethane foams
In this work a transient threedimensional mathematical model is formulated and validated for the simulation of polyurethane (PU) foams. The model is based on computational fluid dynamics (CFD) and is coupled with a population balance equation (PBE) to the of… 
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… 
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… 
AWESoMe 1.1: A code for the calculation of phase and group velocities of acoustic waves in homogeneous solids
We present an improved version of the code AWESoMe, capable of computing phase and group velocities, power flow angles and enhancement factors of acoustic waves in homogeneous solids. In this version, some algorithms are improved and the code provides a better… 
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++… 
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… 
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… 
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… 
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… 
An efficient and portable SIMD algorithm for charge/current deposition in ParticleInCell codes
In current computer architectures, data movement (from die to network) is by far the most energy consuming part of an algorithm (≈20pJ/word ondie to ≈10,000 pJ/word on the network). To increase memory locality at the hardware level and reduce energy related a… 
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… 
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… 
Robust location of optical fiber modes via the argument principle method
We implement a robust, globally convergent root search method for transcendental equations guaranteed to locate all complex roots within a specified search domain, based on Cauchy’s residue theorem. Although several implementations of the argument principle it…