cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/hjmnxyknfs.1
title: Phasego: A toolkit for automatic calculation and plot of phase diagram

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The Phasego package extracts the Helmholtz free energy from the phonon density of states obtained by the first-principles calculations. With the help of equation of states fitting, it reduces the Gibbs free energy as a function of pressure/temperature at fixed temperature/pressure. Based on the quasi-harmonic approximation (QHA), it calculates the possible phase boundaries among all the structures of interest and finally plots the phase diagram automatically. For the single phase analysis, Ph... Title of program: Phasego Catalogue Id: AEVQ_v1_0 Nature of problem Materials usually undergo structural phase transitions when the environmental pressure and temperature are elevated to high enough values. The phase transition process obeys the principle of lowest Gibbs free energy. In addition to the static energy, current density functional theory (DFT) calculations can easily give the phonon density of states of lattice vibrations, from which the Helmholtz free energy of phonons are reduced. Then Gibbs free energy can be achieved for the analysis of phase st ... Versions of this program held in the CPC repository in Mendeley Data AEVQ_v1_0; Phasego; 10.1016/j.cpc.2015.01.023 AEVQ_v2_0; Phasego2; 10.1016/j.cpc.2015.07.018 AEVQ_v1_0; Phasego; 10.1016/j.cpc.2015.01.023 AEVQ_v2_0; Phasego2; 10.1016/j.cpc.2015.07.018
DOI: 10.17632/rb6yfjxrv3.1
title: Nektar++: An open-source spectral/ h p element framework

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Nektar++ is an open-source software framework designed to support the development of high-performance scalable solvers for partial differential equations using the spectral/ h p element method. High-order methods are gaining prominence in several engineering and biomedical applications due to their improved accuracy over low-order techniques at reduced computational cost for a given number of degrees of freedom. However, their proliferation is often limited by their complexity, which makes th... Title of program: Nektar++ Catalogue Id: AEVV_v1_0 Nature of problem The Nektar++ framework is designed to enable the discretisation and solution of time-independent or time-dependent partial differential equations. Versions of this program held in the CPC repository in Mendeley Data AEVV_v1_0; Nektar++; 10.1016/j.cpc.2015.02.008
DOI: 10.17632/6976zxctpv.1
title: GPU-based acceleration of free energy calculations in solid state physics

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Obtaining a thermodynamically accurate phase diagram through numerical calculations is a computationally expensive problem that is crucially important to understanding the complex phenomena of solid state physics, such as superconductivity. In this work we show how this type of analysis can be significantly accelerated through the use of modern GPUs. We illustrate this with a concrete example of free energy calculation in multi-band iron-based superconductors, known to exhibit a superconducti... Title of program: Free_Energy Catalogue Id: AEVX_v1_0 Nature of problem GPU-accelerated free energy calculations in multi-band iron-based superconductor models. Versions of this program held in the CPC repository in Mendeley Data AEVX_v1_0; Free_Energy; 10.1016/j.cpc.2015.02.012
DOI: 10.17632/w573hwyxmn.1
title: Phasego 2.0: Counting full anharmonic effects from high-temperature phonon density of states

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract In this paper, we present a revised version of Phasego 1.0 toolkit. The automatic anharmonic effects analysis functionality is added to perform the full anharmonic corrections for the quasi-harmonic approximation (QHA) results. The anharmonic free energies are extracted from the high-temperature phonon density of states (DOS), and then the phase boundaries and other properties can be automatically corrected by taking into account full anharmonic effects. Title of program: Phasego2 Catalogue Id: AEVQ_v2_0 Nature of problem The anharmonic lattice vibrations have more and more contributions to Gibbs free energy when temperature is beyond Debye temperature and goes up to melting temperature. The quasi-harmonic approximation (QHA) only includes part of the anharmonic effects due to the volume variation of frequency. At high temperature, the neglect of phonon-phonon interactions in the QHA will introduce errors and even arrive at wrong conclusions. However, the calculation of the anharmonic free energy from the phonon- ... Versions of this program held in the CPC repository in Mendeley Data AEVQ_v1_0; Phasego; 10.1016/j.cpc.2015.01.023 AEVQ_v2_0; Phasego2; 10.1016/j.cpc.2015.07.018 AEVQ_v1_0; Phasego; 10.1016/j.cpc.2015.01.023 AEVQ_v2_0; Phasego2; 10.1016/j.cpc.2015.07.018
DOI: 10.17632/kfkwwgrvpn.1
title: ElecSus: A program to calculate the electric susceptibility of an atomic ensemble

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present a computer program and underlying model to calculate the electric susceptibility of a gas, which is essential to predict its absorptive and dispersive properties. Our program focuses on alkali-metal vapours where we use a matrix representation of the atomic Hamiltonian in the completely uncoupled basis in order to calculate transition frequencies and strengths. The program calculates various spectra for a weak-probe laser beam in an atomic medium with an applied axial magnetic fiel... Title of program: ElecSus Catalogue Id: AEVD_v1_0 Nature of problem Calculating the weak-probe electric susceptibility of an alkali-metal vapour. The electric susceptibility can be used to calculate spectra such as transmission and Stokes parameters. Measurements of experimental parameters can be made by fitting the theory to data. Versions of this program held in the CPC repository in Mendeley Data AEVD_v1_0; ElecSus; 10.1016/j.cpc.2014.11.023
DOI: 10.17632/khvzsnmh4z.1
title: FlexibleSUSY—A spectrum generator generator for supersymmetric models

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We introduce FlexibleSUSY, a Mathematica and C++ package, which generates a fast, precise C++ spectrum generator for any SUSY model specified by the user. The generated code is designed with both speed and modularity in mind, making it easy to adapt and extend with new features. The model is specified by supplying the superpotential, gauge structure and particle content in a SARAH model file; specific boundary conditions e.g. at the GUT, weak or intermediate scales are defined in a separate F... Title of program: FlexibleSUSY Catalogue Id: AEVI_v1_0 Nature of problem Determining the mass spectrum and mixings for any supersymmetric model. The generated code must find simultaneous solutions to constraints which are specified at two or more different renormalization scales, which are connected by renormalization group equations forming a large set of coupled first-order differential equations. Versions of this program held in the CPC repository in Mendeley Data AEVI_v1_0; FlexibleSUSY; 10.1016/j.cpc.2014.12.020 AEVI_v1_0; FlexibleSUSY; 10.1016/j.cpc.2014.12.020
DOI: 10.17632/rzy8dwcmd9.1
title: AQUAgpusph, a new free 3D SPH solver accelerated with OpenCL

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract In this paper, AQUAgpusph, a new free Smoothed Particle Hydrodynamics (SPH) software accelerated with OpenCL, is described. The main differences and progress with respect to other existing alternatives are considered. These are the use of the Open Computing Language (OpenCL) framework instead of the Compute Unified Device Architecture (CUDA), the implementation of the most popular boundary conditions, the easy customization of the code to different problems, the extensibility with regard to P... Title of program: AQUAgpusph 1.5 Catalogue Id: AEVG_v1_0 Nature of problem Complex geometry or heavily fragmented free surface fluid dynamics problems where mesh based method cannot be successfully applied. Versions of this program held in the CPC repository in Mendeley Data AEVG_v1_0; AQUAgpusph 1.5; 10.1016/j.cpc.2015.01.026 AEVG_v1_0; AQUAgpusph 1.5; 10.1016/j.cpc.2015.01.026
DOI: 10.17632/vn5wph88hy.1
title: Phonon Transport Simulator (PhonTS)

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Thermal conductivity prediction remains an important subject in many scientific and engineering areas. Only recently has such prediction become possible on the basis of the first principles calculations, thus ensuring high quality results. Implementation of the methodology, however, is technically challenging and requires a lengthy development process. We thus introduce the Phonon Transport Simulator (PhonTS), a Fortran90, fully parallel code to perform such calculations. PhonTS possesses a l... Title of program: PhonTS Catalogue Id: AEVO_v1_0 Nature of problem Computes thermal conductivity in crystal solids from the level of the interatomic interactions. Versions of this program held in the CPC repository in Mendeley Data AEVO_v1_0; PhonTS; 10.1016/j.cpc.2015.01.008 AEVO_v1_0; PhonTS; 10.1016/j.cpc.2015.01.008
DOI: 10.17632/yc926dpnxt.1
title: GPU accelerated Monte Carlo simulation of Brownian motors dynamics with CUDA

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract This work presents an updated and extended guide on methods of a proper acceleration of the Monte Carlo integration of stochastic differential equations with the commonly available NVIDIA Graphics Processing Units using the CUDA programming environment. We outline the general aspects of the scientific computing on graphics cards and demonstrate them with two models of a well known phenomenon of the noise induced transport of Brownian motors in periodic structures. As a source of fluctuations ... Title of program: poisson, dich Catalogue Id: AEVP_v1_0 Nature of problem Graphics processing unit accelerated numerical simulation of stochastic differential equation. Versions of this program held in the CPC repository in Mendeley Data AEVP_v1_0; poisson, dich; 10.1016/j.cpc.2015.01.021 AEVP_v1_0; poisson, dich; 10.1016/j.cpc.2015.01.021
DOI: 10.21227/e8qc-he87
title: Wearable RGB Camera Images of Human Locomotion Environments

description: This RGB image dataset was experimentally collected using a wearable camera system and postprocessed for image classification of different walking environments conducive to controlling autonomous lower-limb biomechatronic devices (e.g., robotic lower-limb prostheses and exoskeletons). Overall, 34,254 sampled images were collected and individually labelled. The authors request that prospective users reference the following publication: Laschowski B, McNally W, Wong A, and McPhee J. (2019). Preliminary Design of an Environment Recognition System for Controlling Robotic Lower-Limb Prostheses and Exoskeletons. IEEE International Conference on Rehabilitation Robotics. Toronto, Canada.
DOI: 10.17632/f466r2p8yb.1
title: kmos: A lattice kinetic Monte Carlo framework

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Kinetic Monte Carlo (kMC) simulations have emerged as a key tool for microkinetic modeling in heterogeneous catalysis and other materials applications. Systems, where site-specificity of all elementary reactions allows a mapping onto a lattice of discrete active sites, can be addressed within the particularly efficient lattice kMC approach. To this end we describe the versatile kmos software package, which offers a most user-friendly implementation, execution, and evaluation of lattice kMC mo... Title of program: kmos Catalogue Id: AESU_v1_0 Nature of problem Microkinetic simulations of complex reaction networks with all elementary processes occurring at active sites of a static lattice. Versions of this program held in the CPC repository in Mendeley Data AESU_v1_0; kmos; 10.1016/j.cpc.2014.04.003
DOI: 10.17632/gsd2bxzgj8.2
title: Data for: Linear and Nonlinear Measures of Gait Variability after Anterior Cruciate Ligament Reconstruction

description: Data related to linear and nonlinear measures of gait variability after anterior cruciate ligament reconstruction.
DOI: 10.21227/szg8-a626
title: Wearable RGB Camera Images of Human Locomotion Environments

description: This RGB image dataset was experimentally collected using a wearable camera system and postprocessed for image classification of different walking environments conducive to controlling autonomous lower-limb biomechatronic devices (e.g., robotic lower-limb prostheses and exoskeletons). Overall, 34,254 sampled images were collected and individually labelled. The authors request that prospective users reference the following publication: Laschowski B, McNally W, Wong A, and McPhee J. (2019). Preliminary Design of an Environment Recognition System for Controlling Robotic Lower-Limb Prostheses and Exoskeletons. IEEE International Conference on Rehabilitation Robotics. Toronto, Canada.
DOI: 10.17632/bg3pgw89ft.1
title: A GPGPU based program to solve the TDSE in intense laser fields through the finite difference approach

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present a General-purpose computing on graphics processing units (GPGPU) based computational program and framework for the electronic dynamics of atomic systems under intense laser fields. We present our results using the case of hydrogen, however the code is trivially extensible to tackle problems within the single-active electron (SAE) approximation. Building on our previous work, we introduce the first available GPGPU based implementation of the Taylor, Runge–Kutta and Lanczos based met... Title of program: CLTDSE Catalogue Id: AESM_v1_0 Nature of problem Describing the dynamics of electrons under intense laser fields in atoms or molecules. Versions of this program held in the CPC repository in Mendeley Data AESM_v1_0; CLTDSE; 10.1016/j.cpc.2014.02.019
DOI: 10.17632/cxfsr8cx86.1
title: The dipole model Monte Carlo generator Sartre 1

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present the Monte Carlo generator Sartre for simulating diffractive exclusive vector meson production and DVCS in electron–proton, electron–ion, and hadron–hadron collisions. Title of program: Sartre 1.0 Catalogue Id: AESP_v1_0 Nature of problem Simulate diffractive exclusive vector meson and deeply virtual Compton scattering (DVCS) production in electron-nucleus scattering where the exchanged virtual photon interacts coherently with a large region of the nucleus. To calculate the cross section correctly it has to be averaged over all possible configurations of nucleon positions within the nucleus. Versions of this program held in the CPC repository in Mendeley Data AESP_v1_0; Sartre 1.0; 10.1016/j.cpc.2014.03.010
DOI: 10.17632/kvtxb5txb3.1
title: KMCLib: A general framework for lattice kinetic Monte Carlo (KMC) simulations

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract KMCLib is a general framework for lattice kinetic Monte Carlo (KMC) simulations. The program can handle simulations of the diffusion and reaction of millions of particles in one, two, or three dimensions, and is designed to be easily extended and customized by the user to allow for the development of complex custom KMC models for specific systems without having to modify the core functionality of the program. Analysis modules and on-the-fly elementary step diffusion rate calculations can be i... Title of program: KMCLib Catalogue Id: AESZ_v1_0 Nature of problem Atomic scale simulation of slowly evolving dynamics is a great challenge in many areas of computational materials science and catalysis. When the rare-events dynamics of interest is orders of magnitude slower than the typical atomic vibrational frequencies a straight-forward propagation of the equations of motions for the particles in the simulation can not reach time scales of relevance for modeling the slow dynamics. Versions of this program held in the CPC repository in Mendeley Data AESZ_v1_0; KMCLib; 10.1016/j.cpc.2014.04.017 AESZ_v1_1; KMCLib v1.1; 10.1016/j.cpc.2015.06.016
DOI: 10.20393/3d082f8a6-51c9-4276-bb5b-d7e6894f0789
title: Galway Bay Observatory Hydrophone Raw Data

description: The Observatory in Galway Bay is an important contribution by Ireland to the growing global network of real-time data capture systems deployed within the ocean. Installed on the seafloor 1.5km off the coast of Spiddal, the observatory uses cameras, probes and sensors to permit continuous and remote live underwater monitoring. Data relating to the marine environment at the site is transferred in real-time from the Observatory through a fibre optic telecommunications cable to the Marine Institute headquarters and onwards onto the internet.

This dataset comprises of raw (unprocessed) acoustic data that have been collected from the Galway Observatory site using an icListen HF Smart Hydrophone – a digital hydrophone that processes and stores acoustic data. It transmits waveform or spectral data over its data link in real-time. The dataset comprises of a time series of raw acoustic data .wav files collected from the Galway Bay Subsea cabled observatory since its installation in 2015.

The wide frequency range hydrophone is installed on a separate lander approximately 30m away from the EMSO Smartbay Cable End Equipment Node in Galway Bay in approx. 25m depth of water @ 53° 13.640'N 9° 15.979'W.

Waveform data is stored in standard uncompressed WAV file format with meta data stored in file header. This makes data recorded by icListen readable by many third party sound editing programs and analysis tools, as well as by Ocean Sonics’ Lucy software. Practical uses of this dataset includes but are not limited to scientists, researchers and marine technologists involved in the areas of marine mammal monitoring, real-time noise measurement, environmental assessment and improving compliance with the Marine Strategy Framework Directive.
The sound is audible in real-time via:
http://smartbay.marine.ie/data/audio/ICListenRecordings/
DOI: 10.17632/h2gxp6mcmj.1
title: The vmf90 program for the numerical resolution of the Vlasov equation for mean-field systems

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The numerical resolution of the Vlasov equation provides complementary information with respect to analytical studies and forms an important research tool in domains such as plasma physics. The study of mean-field models for systems with long-range interactions is another field in which the Vlasov equation plays an important role. We present the vmf90 program that performs numerical simulations of the Vlasov equation for this class of mean-field models with the semi-Lagrangian method. Title of program: vmf90 Catalogue Id: AESO_v1_0 Nature of problem Numerical resolution of the Vlasov equation for mean-field models (Hamiltonian Mean-Field model and Single Wave model). Versions of this program held in the CPC repository in Mendeley Data AESO_v1_0; vmf90; 10.1016/j.cpc.2014.03.004
DOI: 10.17632/nm5drgpv4m.1
title: APFEL: A PDF evolution library with QED corrections

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Quantum electrodynamics and electroweak corrections are important ingredients for many theoretical predictions at the LHC. This paper documents APFEL, a new PDF evolution package that allows for the first time to perform DGLAP evolution up to NNLO in QCD and to LO in QED, in the variable-flavor-number scheme and with either pole or MS heavy quark masses. APFEL consistently accounts for the QED corrections to the evolution of quark and gluon PDFs and for the contribution from the pho... Title of program: APFEL Catalogue Id: AESQ_v1_0 Nature of problem Solution of the unpolarized coupled DGLAP evolution equations up to NNLO in QCD and to LO in QED in the variable-flavor-number scheme, both with pole and with MSbar masses. Versions of this program held in the CPC repository in Mendeley Data AESQ_v1_0; APFEL; 10.1016/j.cpc.2014.03.007
DOI: 10.17632/y2v68r5hj3.1
title: xTras: A field-theory inspired xAct  package for mathematica

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present the tensor computer algebra package xTras, which provides functions and methods frequently needed when doing (classical) field theory. Amongst others, it can compute contractions, make Ansätze, and solve tensorial equations. It is built upon the tensor computer algebra system xAct, a collection of packages for Mathematica. Title of program: xTras Catalogue Id: AESH_v1_0 Nature of problem Common problems in classical field theory: making Ansätze, computing contractions, solving tensorial equations, etc. Versions of this program held in the CPC repository in Mendeley Data AESH_v1_0; xTras; 10.1016/j.cpc.2014.02.006
DOI: 10.21227/404y-8f97
title: Measurement and Evaluation of Human Sitting and Standing Movement Biomechanics

description: TO BE ADDED
DOI: 10.21227/ky0b-fe94
title: Measurement and Evaluation of Human Sitting and Standing Movement Biomechanics

description: TO BE ADDED
DOI: 10.21227/zsk1-5218
title: Measurement and Evaluation of Human Sitting and Standing Movement Biomechanics

description: TO BE ADDED
DOI: 10.21227/9j7y-tq56
title: Measurement and Evaluation of Human Sitting and Standing Movement Biomechanics

description: TO BE ADDED
DOI: 10.17632/4nf7bj8j5d.1
title: CheMPS2: A free open-source spin-adapted implementation of the density matrix renormalization group for ab initio quantum chemistry

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The density matrix renormalization group (DMRG) has become an indispensable numerical tool to find exact eigenstates of finite-size quantum systems with strong correlation. In the fields of condensed matter, nuclear structure and molecular electronic structure, it has significantly extended the system sizes that can be handled compared to full configuration interaction, without losing numerical accuracy. For quantum chemistry (QC), the most efficient implementations of DMRG require the incorp... Title of program: CheMPS2 Catalogue Id: AESE_v1_0 Nature of problem The many-body Hilbert space grows exponentially with the number of single-particle states. Exact diagonalization solvers can therefore only handle small systems, of up to 18 electrons in 18 orbitals. Interesting active spaces are often significantly larger. Versions of this program held in the CPC repository in Mendeley Data AESE_v1_0; CheMPS2; 10.1016/j.cpc.2014.01.019 AESE_v2_0; CheMPS2; 10.1016/j.cpc.2015.01.007