Datasets associated with articles published in Computer Physics Communications

BREMS: A program for calculating spectra and angular distributions of bremsstrahlung at electron energies less than 3 MeV
This work describes a program that implements the method developed by Tseng and Pratt in the 1970s for exact screened calculations of atomicfield bremsstrahlung. The calculation method is based on the relativistic partialwave formulation describing of the an… 
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… 
Numerical simulation of electromagnetic waves in Schwarzschild space–time by finite difference time domain method and Green function method
The finite difference time domain (FDTD) algorithm and Green function algorithm are implemented into the numerical simulation of electromagnetic waves in Schwarzschild space–time. FDTD method in curved space–time is developed by filling the flat space–time an… 
CCOMP: An efficient algorithm for complex roots computation of determinantal equations
In this paper a free Python algorithm, entitled CCOMP (Complex roots COMPutation), is developed for the efficient computation of complex roots of determinantal equations inside a prescribed complex domain. The key to the method presented is the efficient of in… 
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… 
Quantum lattice model solver HΦ
HΦ [aitchphi] is a program package based on the Lanczostype eigenvalue solution applicable to a broad range of quantum lattice models, i.e., arbitrary quantum lattice models with twobody interactions, including the Heisenberg model, the Kitaev model, the it… 
OpenMP, OpenMP/MPI, and CUDA/MPI C programs for solving the timedependent dipolar GrossPitaevskii equation
We present new versions of the previously published C and CUDA programs for solving the dipolar Gross–Pitaevskii equation in one, two, and three spatial dimensions, which calculate stationary and nonstationary solutions by propagation in imaginary or real are… 
SPILADY: A Parallel CPU and GPU Code for SpinLattice Magnetic Molecular Dynamics Simulations
Spin–lattice dynamics generalizes molecular dynamics to magnetic materials, where dynamic variables describing an evolving atomic system include not only coordinates and velocities of atoms but also directions and magnitudes of atomic magnetic moments (spins).… 
epsilon: A tool to find a canonical basis of master integrals
In 2013, Henn proposed a special basis for a certain class of master integrals, which are expressible in terms of iterated integrals. In this basis, the master integrals obey a differential equation, where the right hand side is proportional to ϵ in d=4−2ϵ An… 
TRIQS/DFTTools: A TRIQS application for ab initio calculations of correlated materials
We present the TRIQS/DFTTools package, an application based on the TRIQS library that connects this toolbox to realistic materials calculations based on density functional theory (DFT). In particular, TRIQS/DFTTools together with TRIQS allows an efficient of a…