Datasets associated with articles published in Computer Physics Communications

Kineticj: A computational kernel for solving the linearized Vlasov equation applied to calculations of the kinetic, configuration space plasma current for time harmonic wave electric fields
We present the Kineticj code, a computational kernel for evaluating the linearized Vlasov equation with application to calculating the kinetic plasma response (current) to an applied time harmonic wave electric field. This code addresses the need for a space… 
PyCDT: A Python toolkit for modeling point defects in semiconductors and insulators
Point defects have a strong impact on the performance of semiconductor and insulator materials used in technological applications, spanning microelectronics to energy conversion and storage. The nature of the dominant defect types, how they vary with and their… 
WavePacket: A Matlab package for numerical quantum dynamics. II: Open quantum systems, optimal control, and model reduction
WavePacket is an opensource program package for numeric simulations in quantum dynamics. It can solve timeindependent or timedependent linear Schrödinger and Liouville–von Neumannequations in one or more dimensions. Also coupled equations can be treated, I… 
PyVCI: A flexible opensource code for calculating accurate molecular infrared spectra
The PyVCI program package is a general purpose opensource code for simulating accurate molecular spectra, based upon force field expansions of the potential energy surface in normal mode coordinates. It includes harmonic normal coordinate analysis and (VCI) a… 
Rapid data processing for ultrafast xray computed tomography using scalable and modular CUDA based pipelines
Ultrafast Xray tomography is an advanced imaging technique for the study of dynamic processes basing on the principles of electron beam scanning. A typical application case for this technique is e.g.the study of multiphase flows, that is, flows of mixtures of… 
SQDFT: Spectral Quadrature method for largescale parallel O(N) KohnSham calculations at high temperature
We present SQDFT: a largescale parallel implementation of the Spectral Quadrature (SQ) method for O(N) Kohn–Sham Density Functional Theory (DFT) calculations at high temperature. Specifically, we develop an efficient and scalable finitedifference of the SQ a… 
Algorithmic transformation of multiloop master integrals to a canonical basis with CANONICA
The integration of differential equations of Feynman integrals can be greatly facilitated by using a canonical basis. This paper presents the Mathematica package CANONICA, which implements a recently developed algorithm to automatize the transformation to a on… 
LIMAO: Crossplatform software for simulating laserinduced alignment and orientation dynamics of linear, symmetric and asymmetric tops
A userfriendly and crossplatform software called LaserInduced Molecular Alignment and Orientation simulator (LIMAO) has been developed. The program can be used to simulate within the rigid rotor approximation the rotational dynamics of gas phase molecules a… 
Geant4DNA simulations using complex DNA geometries generated by the DnaFabric tool
Several DNA representations are used to study radioinduced complex DNA damages depending on the approach and the required level of granularity. Among all approaches, the mechanistic one requires the most resolved DNA models that can go down to atomistic DNA a… 
QEDMOD: Fortran program for calculating the model Lambshift operator
We present Fortran package QEDMOD for computing the model QED operator h^QED that can be used to account for the Lamb shift in accurate atomicstructure calculations. The package routines calculate the matrix elements of h^QED with the userspecified wave The… 
Equilibrium Spline Interface (ESI) for magnetic confinement codes
A compact and comprehensive interface between magnetohydrodynamic (MHD) equilibrium codes and gyrokinetic, particle orbit, MHD stability, and transport codes is presented. Its irreducible set of equilibrium data consists of three (in the 2D case with one in… 
ARC: An opensource library for calculating properties of alkali Rydberg atoms
We present an objectoriented Python library for computation of properties of highlyexcited Rydberg states of alkali atoms. These include singlebody effects such as dipole matrix elements, excitedstate lifetimes (radiative and blackbody limited) and Stark… 
SOLARPROP: Chargesign dependent solar modulation for everyone
We present SOLARPROP, a tool to compute the influence of chargesign dependent solar modulation for cosmic ray spectra. SOLARPROP is able to use the output of popular tools like GALPROP or DRAGON and offers the possibility to embed new models for solar We some… 
CUDA programs for solving the timedependent dipolar GrossPitaevskii equation in an anisotropic trap
In this paper we present new versions of previously published numerical programs for solving the dipolar Gross–Pitaevskii (GP) equation including the contact interaction in two and three spatial dimensions in imaginary and in real time, yielding both and New a… 
Collier: a fortranbased Complex OneLoop LIbrary in Extended Regularizations
We present the library COLLIER for the numerical evaluation of oneloop scalar and tensor integrals in perturbative relativistic quantum field theories. The code provides numerical results for arbitrary tensor and scalar integrals for scattering processes in a… 
WiLE: A Mathematica package for weak coupling expansion of Wilson loops in ABJ(M) theory
We present WiLE, a Mathematica ® package designed to perform the weak coupling expansion of any Wilson loop in ABJ(M) theory at arbitrary perturbative order. For a given set of fields on the loop and internal vertices, the package displays all the possible and… 
An advanced software suite for the processing and analysis of silicon luminescence images
Luminescence imaging is a versatile characterisation technique used for a broad range of research and industrial applications, particularly for the field of photovoltaics where photoluminescence and electroluminescence imaging is routinely carried out for and… 
The calculation of sparticle and Higgs decays in the minimal and nexttominimal supersymmetric standard models: SOFTSUSY4.0
We describe a major extension of the SOFTSUSY spectrum calculator to include the calculation of the decays, branching ratios and lifetimes of sparticles into lighter sparticles, covering the nexttominimal supersymmetric standard model (NMSSM) as well as the… 
MultivariateResidues: A Mathematica package for computing multivariate residues
Multivariate residues appear in many different contexts in theoretical physics and algebraic geometry. In theoretical physics, they for example give the proper definition of generalizedunitarity cuts, and they play a central role in the Grassmannian of the by… 
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…