cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17632/3sms8h3yz5.1
title: SOSpin, a C++ library for Yukawa decomposition in SO ( 2 N ) models

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present in this paper the SOSpin library, which calculates an analytic decomposition of the Yukawa interactions invariant under SO (2N) in terms of an SU (N) basis. We make use of the oscillator expansion formalism, where the SO (2N) spinor representations are expressed in terms of creation and annihilation operators of a Grassmann algebra acting on a vacuum state. These noncommutative operators and their products are simulated in SOSpin through the implementation of doubly-l... Title of program: SOSpin Catalogue Id: AEZM_v1_0 Nature of problem The decomposition of an Yukawa interaction invariant under SO(2N) in terms of SU(N) fields. Versions of this program held in the CPC repository in Mendeley Data AEZM_v1_0; SOSpin; 10.1016/j.cpc.2016.01.010
DOI: 10.17632/7m2pgc27sv.1
title: Geant4-DNA simulations using complex DNA geometries generated by the DnaFabric tool

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Several DNA representations are used to study radio-induced 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 descriptions. The complexity of such DNA models make them hard to modify and adapt in order to take into account different biological conditions. The DnaFabric project was started to provide a tool to generate, visualise and modify such c... Title of program: DnaFabric Catalogue Id: AEZV_v1_0 Nature of problem Simulations implying DNA geometrical models often show limitations to support the huge number of DNA constituents. In order to allow users to build, visualise and perform calculations on detailed DNA models including hundreds of thousands of DNA elements, a dedicated framework is needed. Versions of this program held in the CPC repository in Mendeley Data AEZV_v1_0; DnaFabric; 10.1016/j.cpc.2016.02.019
DOI: 10.17632/v7dx5hffmp.1
title: HOS-ocean: Open-source solver for nonlinear waves in open ocean based on High-Order Spectral method

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract HOS-ocean is an efficient High-Order Spectral code developed to solve the deterministic propagation of nonlinear wavefields in open ocean. HOS-ocean is released as open-source, developed and distributed under the terms of GNU General Public License (GPLv3). Along with the source code, a documentation under wiki format is available which makes easy the compilation and execution of the source files. The code has been shown to be accurate and efficient. Title of program: HOS-ocean Catalogue Id: AEZS_v1_0 Nature of problem HOS-ocean has been developed to study the propagation of highly nonlinear sea-states over large domains and long duration. Versions of this program held in the CPC repository in Mendeley Data AEZS_v1_0; HOS-ocean; 10.1016/j.cpc.2016.02.017
DOI: 10.17632/wrhg5n3wbt.1
title: ProtoMD: A prototyping toolkit for multiscale molecular dynamics

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract ProtoMD is a toolkit that facilitates the development of algorithms for multiscale molecular dynamics (MD) simulations. It is designed for multiscale methods which capture the dynamic transfer of information across multiple spatial scales, such as the atomic to the mesoscopic scale, via coevolving microscopic and coarse-grained (CG) variables. ProtoMD can be also be used to calibrate parameters needed in traditional CG-MD methods. The toolkit integrates ‘GROMACS wrapper’ to initiate MD simula... Title of program: ProtoMD Catalogue Id: AEZN_v1_0 Nature of problem Prototyping multiscale coarse-grained algorithms for molecular dynamics. Versions of this program held in the CPC repository in Mendeley Data AEZN_v1_0; ProtoMD; 10.1016/j.cpc.2016.01.014
DOI: 10.17632/3kkcn7gpwf.1
title: pyIAST: Ideal adsorbed solution theory (IAST) Python package

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Ideal adsorbed solution theory (IAST) is a widely-used thermodynamic framework to readily predict mixed-gas adsorption isotherms from a set of pure-component adsorption isotherms. We present an open-source, user-friendly Python package, pyIAST, to perform IAST calculations for an arbitrary number of components. pyIAST supports several common analytical models to characterize the pure-component isotherms from experimental or simulated data. Alternatively, pyIAST can use numerical quadrature to... Title of program: pyIAST Catalogue Id: AEZA_v1_0 Nature of problem Using ideal adsorbed solution theory (IAST) to predict mixed gas adsorption isotherms from pure-component adsorption isotherm data. Versions of this program held in the CPC repository in Mendeley Data AEZA_v1_0; pyIAST; 10.1016/j.cpc.2015.11.016
DOI: 10.17632/8v6j4jtkmj.1
title: An object-oriented implementation of a parallel Monte Carlo code for radiation transport

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract This paper describes the main features of a state-of-the-art Monte Carlo solver for radiation transport which has been implemented within COOLFluiD, a world-class open source object-oriented platform for scientific simulations. The Monte Carlo code makes use of efficient ray tracing algorithms (for 2D, axisymmetric and 3D arbitrary unstructured meshes) which are described in detail. The solver accuracy is first verified in testcases for which analytical solutions are available, then validated... Title of program: COOLFluiD-MC Catalogue Id: AEZG_v1_0 Nature of problem Radiative processes play a fundamental role in countless science and engineering contexts, including combustion, astrophysics, atmospheric space re-entry, experiments in plasma facilities (e.g. shock tubes, arc jets). The problem we are interested in is the computation of radiative heat transfer on arbitrarily complex geometries, in particular to characterize thermal loads acting on the surface of space vehicles. Versions of this program held in the CPC repository in Mendeley Data AEZG_v1_0; COOLFluiD-MC; 10.1016/j.cpc.2015.12.017
DOI: 10.17632/9394j3wvx4.1
title: GetDDM: An open framework for testing optimized Schwarz methods for time-harmonic wave problems

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present an open finite element framework, called GetDDM, for testing optimized Schwarz domain decomposition techniques for time-harmonic wave problems. After a review of Schwarz domain decomposition methods and associated transmission conditions, we discuss the implementation, based on the open source software GetDP and Gmsh. The solver, along with ready-to-use examples for Helmholtz and Maxwell’s equations, is freely available online for further testing. Title of program: GetDDM Catalogue Id: AEZZ_v1_0 Nature of problem Computing the solution of large scale time-harmonic acoustic and electromagnetic wave problems. Versions of this program held in the CPC repository in Mendeley Data AEZZ_v1_0; GetDDM; 10.1016/j.cpc.2016.02.030
DOI: 10.17632/jpr32dzp8g.1
title: KEWPIE2: A cascade code for the study of dynamical decay of excited nuclei

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract KEWPIE–a cascade code devoted to investigating the dynamical decay of excited nuclei, specially designed for treating very low probability events related to the synthesis of super-heavy nuclei formed in fusion–evaporation reactions–has been improved and rewritten in C++ programming language to become KEWPIE2. The current version of the code comprises various nuclear models concerning the light-particle emission, fission process and statistical properties of excited nuclei. General features of... Title of program: KEWPIE2 Catalogue Id: AEZB_v1_0 Nature of problem Estimating evaporation-residue cross-sections and average fission times related to the synthesis of super-heavy elements. Versions of this program held in the CPC repository in Mendeley Data AEZB_v1_0; KEWPIE2; 10.1016/j.cpc.2015.12.003
DOI: 10.17632/pf6vnnjw7b.1
title: TRIQS/CTHYB: A continuous-time quantum Monte Carlo hybridisation expansion solver for quantum impurity problems

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present TRIQS/CTHYB, a state-of-the art open-source implementation of the continuous-time hybridisation expansion quantum impurity solver of the TRIQS package. This code is mainly designed to be used with the TRIQS library in order to solve the self-consistent quantum impurity problem in a multi-orbital dynamical mean field theory approach to strongly-correlated electrons, in particular in the context of realistic electronic structure calculations. It is implemented in C++ for efficiency a... Title of program: TRIQS/CTHYB Catalogue Id: AEYU_v1_0 Nature of problem Accurate solvers for quantum impurity problems are needed in condensed matter theory. Versions of this program held in the CPC repository in Mendeley Data AEYU_v1_0; TRIQS/CTHYB; 10.1016/j.cpc.2015.10.023
DOI: 10.14457/cmu.the.2004.682
title: ผลของอัตราการใช้ปุ๋ยต่อลักษณะสมบัติของน้ำซึมใต้แปลงปลูกผักคะน้าที่รดโดยน้ำเสียชุมชน น้ำทิ้งจากระบบบำบัดขั้นต้นและน้ำบาดาล
DOI: 10.17632/8xx55bmf66.1
title: EMUstack: An open source route to insightful electromagnetic computation via the Bloch mode scattering matrix method

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We describe EMUstack, an open-source implementation of the Scattering Matrix Method (SMM) for solving field problems in layered media. The fields inside nanostructured layers are described in terms of Bloch modes that are found using the Finite Element Method (FEM). Direct access to these modes allows the physical intuition of thin film optics to be extended to complex structures. The combination of the SMM and the FEM makes EMUstack ideally suited for studying lossy, high-index contrast stru... Title of program: EMUstack Catalogue Id: AEZI_v1_0 Nature of problem Time-harmonic electrodynamics in layered media. Versions of this program held in the CPC repository in Mendeley Data AEZI_v1_0; EMUstack; 10.1016/j.cpc.2015.12.022
DOI: 10.17632/fsptbhjsmr.1
title: Parallel implementation of the time-evolving block decimation algorithm for the Bose–Hubbard model

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract A system of ultracold atoms in an optical lattice represents a powerful experimental setup for testing the fundamentals of quantum mechanics. While its microscopic interaction mechanisms are well understood, the system behavior for a moderate number of particles is difficult to simulate due to a high dimension of its many-body space. This article presents TEBDOL, a parallel implementation of the time-evolving block decimation (TEBD) algorithm that can efficiently simulate time evolution of a ... Title of program: TEBDOL Catalogue Id: AEYN_v1_0 Nature of problem A system of neutral atoms in an optical lattice is a many-body quantum system that can be described using the Bose-Hubbard model. Hilbert space dimensions of many-body quantum models grow exponentially with the number of particles. Simulating time evolution in the Bose-Hubbard model is therefore a hard problem even in case of a moderate number of particles. Versions of this program held in the CPC repository in Mendeley Data AEYN_v1_0; TEBDOL; 10.1016/j.cpc.2015.10.016
DOI: 10.17632/n9ph7httzh.1
title: BASDet: Bayesian approach(es) for structure determination from single molecule X-ray diffraction images

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract X-ray 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 Grubmüller (2014), capable of extracting structure information from sparse and noisy diffraction images obtained in these experiments. In the ‘Orientational Bayes’ approach, a ‘seed’ model is used to determine for every recorded diffraction ... Title of program: BASDet Catalogue Id: AEZH_v1_0 Nature of problem Extracting structural information from sparse and noisy single molecule XFEL diffraction images. Versions of this program held in the CPC repository in Mendeley Data AEZH_v1_0; BASDet; 10.1016/j.cpc.2015.12.014
DOI: 10.14457/cmu.the.2004.683
title: แนวคิดทางอภิปรัชญาและจริยศาสตร์ในพิธีบูชาอินทขีล จังหวัดเชียงใหม่
DOI: 10.17632/2pg9y47xc8.1
title: InfiniCharges: A tool for generating partial charges via the simultaneous fit of multiframe electrostatic potential (ESP) and total dipole fluctuations (TDF)

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract The InfiniCharges computer program, for generating reliable partial charges for molecular simulations in periodic systems, is here presented. This tool is an efficient implementation of the recently developed DM-REPEAT method, where the stability of the resulting charges, over a large set of fitting regions, is obtained through the simultaneous fit of multiple electrostatic potential (ESP) configurations together with the total dipole fluctuations (TDF). Besides DM-REPEAT, the program can als... Title of program: InfiniCharges Catalogue Id: AEYJ_v1_0 Nature of problem Generation of partial charges for classical simulations of periodic systems. Versions of this program held in the CPC repository in Mendeley Data AEYJ_v1_0; InfiniCharges; 10.1016/j.cpc.2015.10.005
DOI: 10.17632/s5smj33tkj.1
title: FELIX-1.0: A finite element solver for the time dependent generator coordinate method with the Gaussian overlap approximation

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We describe the software package FELIX that solves the equations of the time-dependent generator coordinate method (TDGCM) in N -dimensions ( N ≥ 1 ) under the Gaussian overlap approximation. The numerical resolution is based on the Galerkin finite element discretization of the collective space and the Crank–Nicolson scheme for time integration. The TDGCM solver is implemented entirely in C++. Several additional tools written in C++, Python or bash scripting language are also included for con... Title of program: FELIX-1.0 Catalogue Id: AEYZ_v1_0 Nature of problem Nuclear fission is a relatively slow process compared to the typical timescale of the intrinsic motion of the nucleons. In the adiabatic approximation, it can be described as a large amplitude collective motion driven by only a few collective degrees of freedom. In the time-dependent generator coordinate method (TDGCM), the nuclear wave-function is thus described as a time-dependent, linear superposition of basis functions in this collective space. Further assuming a Gaussian overlap approximati ... Versions of this program held in the CPC repository in Mendeley Data AEYZ_v1_0; FELIX-1.0; 10.1016/j.cpc.2015.11.013
DOI: 10.5281/zenodo.2592941
title: PathoPhenoDB: a database of pathogen-phenotype associations

description: PathoPhenoDB is a database containing pathogen-to-phenotype associations mined from the scientific literature. PathoPhenoDB relies on manual curation of pathogen-disease relations, and on ontology-based text mining to associate phenotypes with infectious disease. Using Semantic Web technologies, PathoPhenoDB also links to knowledge about drug resistance mechanisms and drugs used in the treatment of infectious diseases. The information in PathoPhenoDB can provide background knowledge about known pathogens, diseases, and phenotypes, and the drugs to which they respond; it therefore provides a tool for research on infectious diseases and drug mechanisms. PathoPhenoDB is accessible at http://patho.phenomebrowser.net/, and the data is freely available through a public SPARQL endpoint.
DOI: 10.14457/cmu.the.2003.702
title: ผลของอัตราส่วน ซีโอดี ต่อ ไนโตรเจน ที่มีค่าสูงต่อสมรรถนะของระบบ ยูเอเอสบี
DOI: 10.17632/vf6dbdd2r8.1
title: Bill2d — A software package for classical two-dimensional Hamiltonian systems

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present Bill2d, a modern and efficient C++ package for classical simulations of two-dimensional Hamiltonian systems. Bill2d can be used for various billiard and diffusion problems with one or more charged particles with interactions, different external potentials, an external magnetic field, periodic and open boundaries, etc. The software package can also calculate many key quantities in complex systems such as Poincaré sections, survival probabilities, and diffusion coefficients. While ai... Title of program: Bill2d Catalogue Id: AEYL_v1_0 Nature of problem Numerical propagation of classical two-dimensional single and many-body systems, possibly in a magnetic field, and calculation of relevant quantities such as Poincaré sections, survival probabilities, diffusion co-efficients, etc. Versions of this program held in the CPC repository in Mendeley Data AEYL_v1_0; Bill2d; 10.1016/j.cpc.2015.10.006
DOI: 10.14457/cmu.the.2004.684
title: ผลของไฟเตสต่อการย่อยได้ของฟอสฟอรัสในสุกรระยะรุ่น
DOI: 10.14457/cmu.the.2004.685
title: แรงจูงใจและความร่วมมือในการรักษาด้วยยา ของผู้ที่เป็นโรคจิตเภท
DOI: 10.14457/cmu.the.2004.686
title: สภาพการใช้หลักสูตรสถานศึกษาของโรงเรียนประถมศึกษาในตำบลเมืองแปง จังหวัดแม่ฮ่องสอน
DOI: 10.14457/cmu.the.2004.687
title: ผลการให้โภชนศึกษาต่อการบริโภคอาหารและการดูแลสุขภาพของผู้ป่วยโรคเบาหวานชนิดไม่พึ่งอินซูลิน โรงพยาบาลแม่อาย จังหวัดเชียงใหม่
DOI: 10.14457/cmu.the.2004.688
title: ผลของการใช้น้ำต่อการบานของดอก องค์ประกอบผลผลิตและคุณภาพของกาแฟอราบิก้า
DOI: 10.17632/fmfz9hgy5z.1
title: Extended computational kernels in a massively parallel implementation of the Trotter–Suzuki approximation

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We extended a parallel and distributed implementation of the Trotter–Suzuki algorithm for simulating quantum systems to study a wider range of physical problems and to make the library easier to use. The new release allows periodic boundary conditions, many-body simulations of non-interacting particles, arbitrary stationary potential functions, and imaginary time evolution to approximate the ground state energy. The new release is more resilient to the computational environment: a wider range... Title of program: Trotter-Suzuki-MPI Catalogue Id: AEXL_v1_0 Nature of problem The evolution of a general quantum system is described by the time-dependent Schrödinger equation. The solution of this equation involves calculating a matrix exponential, which is formally simple, but computer implementations must con- sider several factors to achieve both high performance and high accuracy. Versions of this program held in the CPC repository in Mendeley Data AEXL_v1_0; Trotter-Suzuki-MPI; 10.1016/j.cpc.2015.07.017
DOI: 10.17632/xfjbrg4mrc.1
title: POLYANA—A tool for the calculation of molecular radial distribution functions based on Molecular Dynamics trajectories

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract We present an application for the calculation of radial distribution functions for molecular centres of mass, based on trajectories generated by molecular simulation methods (Molecular Dynamics, Monte Carlo). When designing this application, the emphasis was placed on ease of use as well as ease of further development. In its current version, the program can read trajectories generated by the well-known DL_POLY package, but it can be easily extended to handle other formats. It is also very ea... Title of program: Polyana Catalogue Id: AEXP_v1_0 Nature of problem Computation of radial distribution functions of molecular centres of mass in systems subjected to Periodic Boundary Conditions. Versions of this program held in the CPC repository in Mendeley Data AEXP_v1_0; Polyana; 10.1016/j.cpc.2015.08.011
DOI: 10.17632/ygjrwtwzj3.1
title: Metadyn View: Fast web-based viewer of free energy surfaces calculated by metadynamics

description: This program has been imported from the CPC Program Library held at Queen's University Belfast (1969-2018) Abstract Metadynamics is a highly successful enhanced sampling technique for simulation of molecular processes and prediction of their free energy surfaces. An in-depth analysis of data obtained by this method is as important as the simulation itself. Although there are several tools to compute free energy surfaces from metadynamics data, they usually lack user friendliness and a build-in visualization part. Here we introduce Metadyn View as a fast and user friendly viewer of bias potential/free energ... Title of program: Metadyn View Catalogue Id: AEYC_v1_0 Nature of problem Fast and interactive visualization of free energy surfaces of molecular systems calculated by metadynamics method Versions of this program held in the CPC repository in Mendeley Data AEYC_v1_0; Metadyn View; 10.1016/j.cpc.2015.08.037