Showing papers in "SoftwareX in 2018"

TL;DR: The libxc library as discussed by the authors is a library of exchange-correlation functionals for density-functional theory, which includes around 400 functions for the exchange, correlation, and the kinetic energy spanning more than 50 years of research.

TL;DR: The OpenSees interpreter interface was refactored to provide multi-interpreter capabilities and is accomplished through an abstract interface for interpreter calls with concrete implementations for different scripting languages.

TL;DR: Ecosampler records samples – alternate mass-balanced parameter sets for a food web model – from the built-in Monte Carlo routine, and replays these samples through all of EwE modules and any loaded plug-in.

TL;DR: The PuMA software has been developed in order to compute effective material properties and perform material response simulations on digitized microstructures of porous media and includes a time-dependent, particle-based model for the oxidation of fibrous materials.

TL;DR: An R package designed to help standardize biogas research is described, which can be used to accurately calculate biochemical methane potential (BMP) from a range ofBiogas measurement types.

TL;DR: Q Version 6, a comprehensive toolkit for empirical valence bond and related free energy calculations and relatedfree energy calculations, is released.

TL;DR: Improvements include improvements to existing models, the addition of a new package of three phase models, and the implementation of automated tests through continuous integration in the Open-Instance Power System Library.

TL;DR: This paper focuses on illustrating the fundamental design principles of pyEIT by using some intuitive examples about EIT forward computing and inverse solving by using the examples of 2D/3D meshing and forward computing.

TL;DR: TomoPhantom provides quick access to an external library of modular analytical 2D/3D phantoms with temporal extensions and provides a capability of obtaining analytical tomographic projections which further extends the applicability of software towards more realistic, free from the “inverse crime” testing.

TL;DR: Ergo is a C++ program for all-electron Hartree–Fock and Kohn–Sham density functional theory electronic structure calculations using Gaussian basis sets, and briefly describes how the code is organized and provides examples of how it can be used.

TL;DR: XACC as mentioned in this paper is a programming model and software framework that enables quantum acceleration within standard or HPC software workflows, following a coprocessor machine model that is independent of the underlying quantum computing hardware, thereby enabling quantum programs to be defined and executed on a variety of QPUs types through a unified application programming interface.

TL;DR: The Durham Adaptive Optics Simulation Platform (DASP) as mentioned in this paper is a Monte-Carlo modeling tool used for the simulation of astronomical and solar adaptive optics systems, and has been used to predict the expected performance of the forthcoming extremely large telescope adaptive optics system, including Fresnel optics propagation and extended object wavefront sensing.

TL;DR: An updated version of Peacemaker, a software package for performing neat and binary Quantum Cluster Equilibrium (QCE, bQCE) calculations, has been rewritten from scratch and is fast, robust, parallelized, and well-documented.

TL;DR: A Java application named FacetModeller is developed, designed for efficient manual creation, modification and analysis of 3D surface-based models destined for use in numerical modelling.

TL;DR: Bedforms-ATM is a software designed to hierarchize and quantify the dimensionality of natural bed forms fields and provides insights on bed form systems dynamics and their interrelationship with the surrounding hydrodynamic characteristics.

TL;DR: This work presents the kinematic collapse load calculator (KCLC) for circular arches, a MATLAB ® based graphical user interface that provides a simple interactive limit analysis of any ideal semi-circular masonry arch subjected to either an asymmetric point load or constant horizontal acceleration.

TL;DR: A MATLAB toolbox (ANDURIL) intended to fill in the gap in the Classical model for elicitation and combination of expert judgments and discusses different advantages for the users from having the developed source code available for practice.

TL;DR: This paper provides an implementation of the proposed Singular Spectrum Analysis algorithm, and some experiments are shown to illustrate the improvements achieved.

TL;DR: Spanish Ministry of Science and Innovation ’s project ECO2017-83147-C2-2-P (MINECO/AEI/FEDER, UE)

TL;DR: The deal2lkit as mentioned in this paper is a collection of modules and classes aimed at providing high level interfaces to several deal.II classes and functions, obeying the command and composite design patterns, and controlled via parameter files.

TL;DR: FAIMS Mobile promotes synthetic research and improves transparency and reproducibility through the production of comprehensive datasets that can be mapped to vocabularies or ontologies as they are created.

TL;DR: OpenGJK, a library for solving distance queries between convex bodies that are simply described by lists of points, is introduced, which features the fastest and most accurate version of the Gilbert–Johnson–Keerthi algorithm published to date.

TL;DR: An update to the pysimm Python molecular simulation API is presented, with a major part of the implementation of a new interface with CASSANDRA — a modern, versatile Monte Carlo molecular simulation program.

TL;DR: The LUMA software at the core of the project is a capable FSI solver with turbulence modelling and many-core scalability as well as a wealth of input/output and pre- and post-processing facilities.

TL;DR: RelaxPy aims to provide a flexible, open-source framework for glass relaxation modeling where new advances in glass physics can be easily incorporated and shared with the community.

TL;DR: Buhos is presented, an application for managing the complete process of systematic literature reviews that is web-based and developed in Ruby, and offers functionalities for supporting the process of searching, screening, data extraction and reporting.

TL;DR: A Python framework that makes the modeling of caloric systems such as magnetocaloric devices easy to be computed and can be used in a variety of problems, including electrocaloric, barocaloric and elastocaloric systems.

TL;DR: The mathematical framework used to reduce relative gravimeter survey observations to gravity values is reviewed and how the processing steps can be implemented using the software is detailed.

TL;DR: The libVersioningCompiler as mentioned in this paper is a C++ library designed to support the dynamic generation of multiple versions of the same compute kernel in a HPC scenario, which can be used to provide continuous optimization, code specialization based on the input data or on workload changes.

TL;DR: FonaDyn is a research tool that helps to assess phonation from the acoustic signal alone by automating the very labor-intensive and therefore time-heavy and expensive process of decoding voice.