Datasets associated with articles published in Computer Physics Communications

NRMC  a GPU code for NReverse Monte Carlo modeling of fluids in confined media
NRMC is a parallel code for performing NReverse Monte Carlo modeling of fluids in confined media [V. SánchezGil, E. G. Noya and E. Lomba, J. Chem. Phys. 140, 024504 (2014)]. This method is an extension of the usual Reverse Monte Carlo method to obtain models… 
PHASEGO 3.0: Automatic analysis of synthesis and decomposition conditions for compounds
In this paper, we present a revised version of Phasego 2.0 toolkit which is a package for automatic phase diagram analysis and anharmonic effect corrections. In this new version, the automatic synthesis/decomposition conditions analysis functionality is added… 
PackageX 2.0: A Mathematica package for the analytic calculation of oneloop integrals
This article summarizes new features and enhancements of the first major update of PackageX. PackageX 2.0 can now generate analytic expressions for arbitrarily high rank dimensionally regulated tensor integrals with up to four distinct propagators, each with… 
PCTDSE: A parallel Cartesiangridbased TDSE solver for modeling laseratom interactions
We present a parallel Cartesiangridbased timedependent Schrödinger equation (TDSE) solver for modeling laser–atom interactions. It can simulate the singleelectron dynamics of atoms in arbitrary timedependent vector potentials. We use a splitoperator with… 
GenASiS Mathematics: Objectoriented manifolds, operations, and solvers for largescale physics simulations
The largescale computer simulation of a system of physical fields governed by partial differential equations requires some means of approximating the mathematical limit of continuity. For example, conservation laws are often treated with a ‘finitevolume’ in… 
gpuSPHASE—A shared memory caching implementation for 2D SPH using CUDA
Smoothed particle hydrodynamics (SPH) is a meshless Lagrangian method that has been successfully applied to computational fluid dynamics (CFD), solid mechanics and many other multiphysics problems. Using the method to solve transport phenomena in process the… 
KaTie: For partonlevel event generation with k_Tdependent initial states
KaTie is a partonlevel event generator for hadron scattering processes that can deal with partonic initialstate momenta with an explicit transverse momentum dependence causing them to be spacelike. Provided with the necessary transverse momentum dependent… 
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… 
$i$QIST v0.7: An open source continuoustime quantum Monte Carlo impurity solver toolkit
In this paper, we present a new version of the iQIST software package, which is capable of solving various quantum impurity models by using the hybridization expansion (or strong coupling expansion) continuoustime quantum Monte Carlo algorithm. In the revised… 
OPENFOAM2.4.0MNF1.0.1
This dataset contains the package OPENFOAM2.4.0MNF1.0.1, which is referenced in the following CPC Feature Articles: dsmcFoam+: An OpenFOAM based direct simulation Monte Carlo solver  https://doi.org/10.1016/j.cpc.2017.09.030 mdFoam+ : Advanced molecular … 
Linearized selfconsistent quasiparticle GW method: Application to semiconductors and simple metals
We present a code implementing the linearized quasiparticle selfconsistent GW method (LQSGW) in the LAPW basis. Our approach is based on the linearization of the selfenergy around zero frequency which differs it from the existing implementations of the QSGW… 
LiquidLib: A comprehensive toolbox for analyzing classical and ab initio molecular dynamics simulations of liquids and liquidlike matter with applications to neutron scattering experiments
Neutron scattering is a powerful experimental technique for characterizing the structure and dynamics of materials on the atomic or molecular scale. However, the interpretation of experimental data from neutron scattering is oftentimes not trivial, partly in a… 
Phonon Unfolding: A program for unfolding phonon dispersions of materials
We present Phonon Unfolding, a Fortran90 program for unfolding phonon dispersions. It unfolds phonon dispersions by using a generalized projection algorithm, which can be used to any kind of atomic systems in principle. Thus our present program provides a very… 
FMFT: fully massive fourloop tadpoles
We present FMFT — a package written in FORM that evaluates fourloop fully massive tadpole Feynman diagrams. It is a successor of the MATAD package that has been successfully used to calculate many renormalization group functions at threeloop order in a wide… 
LB3D: A parallel implementation of the LatticeBoltzmann method for mesoscale simulation of interacting amphiphilic fluids
We introduce the latticeBoltzmann code LB3D, version 7.1. Building on a parallel program and supporting tools which have enabled research utilising high performance computing resources for more than 16 years, LB3D version 7 provides a subset of the research a… 
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… 
BioEM: GPUaccelerated computing of Bayesian inference of electron microscopy images
In cryoelectron microscopy (EM), molecular structures are determined from large numbers of projection images of individual particles. To harness the full power of this singlemolecule information, we use the Bayesian inference of EM (BioEM) formalism. By for… 
Massively parallel data processing for quantitative total flow imaging with optical coherence microscopy and tomography.
We present an application of massively parallel processing of quantitative flow measurements data acquired using spectral optical coherence microscopy (SOCM). The need for massive signal processing of these particular datasets has been a major hurdle for many… 
SMILEI: A collaborative, opensource, multipurpose particleincell code for plasma simulation
SMILEI is a collaborative, opensource, objectoriented (C++) particleincell code. To benefit from the latest advances in highperformance computing (HPC), SMILEI is codeveloped by both physicists and HPC experts. The code’s structures, capabilities, and to… 
LennardJones type pairpotential method for coarsegrained lipid bilayer membrane simulations in LAMMPS
Lipid bilayer membranes have been extensively studied by coarsegrained molecular dynamics simulations. Numerical efficiencies have been reported in the cases of aggressive coarsegraining, where several lipids are coarsegrained into a particle of size 4∼6 nm…