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pydiffusion: A Python Library for Diffusion Simulation and Data Analysis pydiffusion:一个用于扩散模拟和数据分析的Python库
Q1 Social Sciences Pub Date : 2019-04-23 DOI: 10.5334/jors.255
Zhangqi Chen, Qiaofu Zhang, Ji-Cheng Zhao
pydiffusion is a free and open-source Python library designed to solve diffusion problems for both single-phase and multi-phase binary systems. The key features of pydiffusion include fast simulation of multi-phase diffusion and extraction of diffusion coefficients from experimental concentration profiles using forward simulation analysis. pydiffusion also provides various mathematical models for diffusion profile smoothing, diffusion coefficient evaluation, and data optimization. In pydiffusion, diffusion profiles and various phases are easy to define or read from the experimental datasets. Visualization tools based on Matplotlib are also provided to help users present or refine their simulations and analysis. Funding statement: The development of pydiffusion is supported by the US National Science Foundation (NSF) under Grant number CMMI-1333999, and it is part of an NSF Designing Materials to Revolutionize and Engineer our Future (DMREF) project.
pydiffusion是一个免费的开源Python库,旨在解决单相和多相二元系统的扩散问题。pydiffusion的主要特点是快速模拟多相扩散和利用正演模拟分析从实验浓度曲线中提取扩散系数。Pydiffusion还为扩散曲线平滑、扩散系数评估和数据优化提供了各种数学模型。在pydiffusion中,扩散曲线和各种相很容易定义或从实验数据集中读取。还提供了基于Matplotlib的可视化工具来帮助用户呈现或改进他们的模拟和分析。资助声明:pydiffusion的发展得到了美国国家科学基金会(NSF)的支持,资助号为CMMI-1333999,它是NSF设计材料以革新和工程我们的未来(DMREF)项目的一部分。
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引用次数: 12
Vowel System Sandbox: Complex System Modelling of Language Change 元音系统沙盒:语言变化的复杂系统建模
Q1 Social Sciences Pub Date : 2019-03-25 DOI: 10.5334/JORS.198
S. Fulop, Hannah Scott
Vowel System Sandbox is a complex agent-based modelling tool which is intended for linguists and speech researchers to test hypotheses about how vowel sounds are transmitted and used through the generations in a language community, and thus how vowel systems may change over generational time. Written in Python 3, the code repository is on Github and can be run in Linux, Windows 7+ and MacOS. This is the first software that provides a computational model of sound change in language by implementing first principles of speech perception and production. Funding statement: This project was partially funded by Provost awards for Research, Scholarship and Creative Activity at Fresno State University.
元音系统沙盒是一种复杂的基于代理的建模工具,旨在让语言学家和语音研究人员测试关于元音如何在语言社区中代代相传和使用的假设,以及元音系统如何随世代变化的假设。该代码库使用Python 3编写,位于Github上,可以在Linux、Windows 7+和MacOS中运行。这是第一个通过实现语音感知和产生的第一原理来提供语言中声音变化的计算模型的软件。资助声明:该项目部分由弗雷斯诺州立大学教务长研究、奖学金和创意活动奖资助。
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引用次数: 0
Tensors.jl — Tensor Computations in Julia 张量。Julia中的张量计算
Q1 Social Sciences Pub Date : 2019-03-21 DOI: 10.5334/JORS.182
Kristoffer Carlsson, F. Ekre
Tensors.jl is a Julia package that provides efficient computations with symmetric and non-symmetric tensors. The focus is on the kind of tensors commonly used in e.g. continuum mechanics and fluid dynamics. Exploiting Julia’s ability to overload Unicode infix operators and using Unicode in identifiers, implemented tensor expressions commonly look very similar to their mathematical writing. This possibly reduces the number of bugs in implementations. Operations on tensors are often compiled into the minimum assembly instructions required, and, when beneficial, SIMD-instructions are used. Computations involving symmetric tensors take symmetry into account to reduce computational cost. Automatic differentiation is supported, which means that most functions written in pure Julia can be efficiently differentiated without having to implement the derivative by hand. The package is useful in applications where efficient tensor operations are required, e.g. in the Finite Element Method. Funding statement: Support for this research was provided by the Swedish Research Council (VR), grant no. 621-2013-3901 and grant no. 2015-05422.
张量.jsl是一个Julia包,它提供了对称和非对称张量的高效计算。重点是连续体力学和流体动力学中常用的张量类型。利用Julia重载Unicode中缀运算符的能力,并在标识符中使用Unicode,实现的张量表达式通常看起来与它们的数学写作非常相似。这可能会减少实现中的错误数量。张量上的运算通常被编译成所需的最小汇编指令,并且在有益的情况下,使用SIMD指令。涉及对称张量的计算将对称性考虑在内以降低计算成本。支持自动微分,这意味着用纯Julia编写的大多数函数都可以有效地微分,而不必手动实现导数。该包在需要高效张量运算的应用中很有用,例如在有限元方法中。资金声明:对这项研究的支持由瑞典研究委员会(VR)提供,拨款编号621-2013-3901,拨款编号2015-05422。
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引用次数: 9
Transplant2Mongo: Python Scripts that Insert Organ Procurement and Transplantation Network (OPTN) Data in MongoDB Transplant2Mongo:Python脚本在MongoDB中插入器官采购和移植网络(OPTN)数据
Q1 Social Sciences Pub Date : 2019-03-14 DOI: 10.5334/JORS.229
Christine Harvey, R. Weigel
transplant2mongo allows users to transform Standard Transplant Analysis and Research (STAR) ASCII data files from the Organ Procurement and Transplantation Network (OPTN) into a MongoDB database [1, 2]. The STAR data are a complex collection of tab-separated files with inter-related records that are not amenable to complex queries. A researcher planning to use OPTN STAR data can use transplant2mongo to convert the data into a MongoDB database and then use open-source tool software for analysis. The source code for transplant2mongo is available on GitHub at https://github.com/ceharvs/transplant2mongo and includes sample data files for initial testing and queries. Funding Statement: The software referenced herein is copyright of The MITRE Corporation and the result of MITRE’s Early Career Research program and work done in the Computational Science and Informatics program at George Mason University. Approved for Public Release; Distribution Unlimited. Case Number 18-0298. The author’s affiliation with The MITRE Corporation is provided for identification purposes only and is not intended to convey or imply MITRE’s concurrence with, or support for, the positions, opinions, or viewpoints expressed by the author.
Transplantation 2mongo允许用户将器官采购和移植网络(OPTN)的标准移植分析和研究(STAR)ASCII数据文件转换为MongoDB数据库[1,2]。STAR数据是一个由选项卡分隔的文件组成的复杂集合,其中包含不适用于复杂查询的相互关联的记录。计划使用OPTN STAR数据的研究人员可以使用plantation 2mongo将数据转换为MongoDB数据库,然后使用开源工具软件进行分析。移植2mongo的源代码可在GitHub上获得,网址为https://github.com/ceharvs/transplant2mongo并且包括用于初始测试和查询的样本数据文件。资金声明:本文引用的软件版权归MITRE公司所有,是MITRE早期职业研究项目和乔治梅森大学计算科学与信息学项目的成果。批准公开发布;分发无限制。案件编号18-0298。提交人与MITRE公司的关系仅用于身份识别目的,并不表示或暗示MITRE同意或支持提交人表达的立场、意见或观点。
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引用次数: 6
gcamdata: An R Package for Preparation, Synthesis, and Tracking of Input Data for the GCAM Integrated Human-Earth Systems Model gcamdata:用于GCAM综合人地系统模型输入数据的准备、合成和跟踪的R包
Q1 Social Sciences Pub Date : 2019-03-14 DOI: 10.5334/JORS.232
B. Bond‐Lamberty, K. Dorheim, R. Cui, Russell Horowitz, Abigail C. Snyder, K. Calvin, Leyang Feng, R. Hoesly, Jill Horing, G. P. Kyle, R. Link, P. Patel, Christopher Roney, A. Staniszewski, S. Turner, Min Chen, F. Feijoo, C. Hartin, M. Hejazi, G. Iyer, Son H Kim, Yaling Liu, Cary Lynch, H. Mcjeon, Steven J. Smith, Stephanie T. Waldhoff, M. Wise, L. Clarke
The increasing data requirements of complex models demand robust, reproducible, and transparent systems to track and prepare models’ inputs. Here we describe version 1.0 of the gcamdata R package that processes raw inputs to produce the hundreds of XML files needed by the GCAM integrated human-earth systems model. It features extensive functional and unit testing, data tracing and visualization, and enforces metadata, documentation, and flexibility in its component data-processing subunits. Although this package is specific to GCAM, many of its structural pieces and approaches should be broadly applicable to, and reusable by, other complex model/data systems aiming to improve transparency, reproducibility, and flexibility. Funding statement: Primary support for this work was provided by the U.S. Department of Energy, Office of Science, as part of research in Multi-Sector Dynamics, Earth and Environmental System Modeling Program. Additional support was provided by the U.S. Department of Energy Offices of Fossil Energy, Nuclear Energy, and Energy Efficiency and Renewable Energy and the U.S. Environmental Protection Agency.
复杂模型日益增长的数据需求需要稳健、可重复和透明的系统来跟踪和准备模型的输入。这里我们描述gcamdata R包的1.0版本,它处理原始输入以生成GCAM集成人地系统模型所需的数百个XML文件。它具有广泛的功能和单元测试、数据跟踪和可视化,并在其组件数据处理子单元中强制执行元数据、文档和灵活性。虽然这个包是特定于GCAM的,但它的许多结构部件和方法应该广泛地适用于其他旨在提高透明度、再现性和灵活性的复杂模型/数据系统,并被它们重用。资助声明:这项工作的主要支持由美国能源部科学办公室提供,作为多部门动力学、地球和环境系统建模计划研究的一部分。美国能源部化石能源、核能、能源效率和可再生能源办公室以及美国环境保护署提供了额外的支持。
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引用次数: 19
Please Touch the Art: Experiences in Developing for the Visually Impaired 请触摸艺术:为视障人士发展的经验
Q1 Social Sciences Pub Date : 2019-03-13 DOI: 10.5334/JORS.231
I. Emsley, Torø Graven, N. Bird, Susan Griffiths, J. Suess, Lucy Shaw
Museums hold collections of objects. Interventions, such as audio descriptions, objects, and maps, make these accessible to the visitors with visual impairments but 2-dimensional objects, such as maps, photographs and paintings, can still present challenges. An inter-disciplinary project works to improve access to visual art works via audio and touch interfaces. The outputs include an improved understanding of the how to improve access to the art collections for the audience and a re-usable technology to deliver audio in a non-linear fashion to the audience within a gallery. We discuss the project’s development strand. The steps taken, such as participatory and experimental approaches, are considered with the issues that arose whilst working on the software, such as improving the communication how touch is used to perceive the world and the difficulties this posed. We pose ongoing research questions for non-visual interaction.
博物馆收藏各种物品。干预措施,如音频描述、物体和地图,使有视觉障碍的游客能够访问这些内容,但二维物体,如地图、照片和绘画,仍然会带来挑战。一个跨学科的项目致力于通过音频和触摸界面改善视觉艺术作品的访问。产出包括对如何改善观众对艺术收藏的访问的更好理解,以及以非线性方式向画廊内的观众提供音频的可重复使用技术。我们讨论项目的开发链。所采取的步骤,如参与性和实验性方法,是与开发软件时出现的问题一起考虑的,例如改善沟通,如何使用触摸来感知世界,以及由此带来的困难。我们对非视觉交互提出了正在进行的研究问题。
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引用次数: 7
ARBTools: A Tricubic Spline Interpolator for Three-Dimensional Scalar or Vector Fields ARBTools:三维标量场或矢量场的三次样条插值器
Q1 Social Sciences Pub Date : 2019-03-04 DOI: 10.5334/JORS.258
P. A. Walker, U. Krohn, D. Carty
ARBTools is a Python library containing a Lekien-Marsden type tricubic spline method for interpolating three-dimensional scalar or vector fields presented as a set of discrete data points on a regular cuboid grid. ARBTools was developed for simulations of magnetic molecular traps, in which the magnitude, gradient and vector components of a magnetic field are required. Numerical integrators for solving particle trajectories are included, but the core interpolator can be used for any scalar or vector field. The only additional system requirements are NumPy.
ARBTools是一个Python库,包含Lekien-Marsden型三尖样条曲线方法,用于插值作为规则长方体网格上的一组离散数据点表示的三维标量或矢量场。ARBTools是为模拟磁性分子陷阱而开发的,其中需要磁场的大小、梯度和矢量分量。包括用于求解粒子轨迹的数值积分器,但核心插值器可用于任何标量场或矢量场。唯一的附加系统要求是NumPy。
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引用次数: 6
BayesFit: A Tool for Modeling Psychophysical Data Using Bayesian Inference BayesFit:使用贝叶斯推理建模心理物理数据的工具
Q1 Social Sciences Pub Date : 2019-01-17 DOI: 10.5334/JORS.202
Michael Slugocki, A. Sekuler, P. Bennett
BayesFit is a module for Python that allows users to fit models to psychophysical data using Bayesian inference. The module aims to make it easier to develop probabilistic models for psychophysical data in Python by providing users with a simple API that streamlines the process of defining psychophysical models, obtaining fits, extracting outputs, and visualizing fitted models. Our software implementation uses numerical integration as the primary tool to fit models, which avoids the complications that arise in using Markov Chain Monte Carlo (MCMC) methods [1]. The source code for BayesFit is available at https://github.com/slugocm/bayesfit and API documentation at http://www.slugocm.ca/bayesfit/ . This module is extensible, and many of the functions primarily rely on Numpy [2] and therefore can be reused as newer versions of Python are developed to ensure researchers always have a tool available to ease the process of fitting models to psychophysical data.
BayesFit是Python的一个模块,允许用户使用贝叶斯推理将模型与心理物理数据相匹配。该模块旨在为用户提供一个简单的API,简化定义心理物理模型、获得拟合、提取输出和可视化拟合模型的过程,从而更容易用Python开发心理物理数据的概率模型。我们的软件实现使用数值积分作为拟合模型的主要工具,这避免了使用马尔可夫链蒙特卡罗(MCMC)方法时出现的复杂性[1]。BayesFit的源代码可在https://github.com/slugocm/bayesfitAPI文件http://www.slugocm.ca/bayesfit/。该模块是可扩展的,许多功能主要依赖于Numpy[2],因此可以在开发新版本的Python时重复使用,以确保研究人员始终有一个可用的工具来简化将模型拟合到心理物理数据的过程。
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引用次数: 0
A Global Hydrologic Framework to Accelerate Scientific Discovery 加速科学发现的全球水文框架
Q1 Social Sciences Pub Date : 2019-01-07 DOI: 10.5334/JORS.245
C. Vernon, M. Hejazi, S. Turner, Yaling Liu, Caleb Braun, Xinya Li, R. Link
With the ability to simulate historical and future global water availability on a monthly time step at a spatial resolution of 0.5 geographic degree, the Python package Xanthos version 1 provided a solid foundation for continuing advancements in global water dynamics science. The goal of Xanthos version 2 was to build upon previous investments by creating a Python framework where core components of the model (potential evapotranspiration (PET), runoff generation, and river routing) could be interchanged or extended without having to start from scratch. Xanthos 2 utilizes a component-style architecture which enables researchers to quickly incorporate and test cutting-edge research in a stable modeling environment prebuilt with diagnostics. Major advancements for Xanthos 2 were also achieved by the creation of a robust default configuration with a calibration module, hydropower modules, and new PET modules, which are now available to the scientific community. Funding statement: This research was supported by the U.S. Department of Energy, Office of Science, as part of research in Multi-Sector Dynamics, Earth and Environmental System Modeling Program. The Pacific Northwest National Laboratory is operated for DOE by Battelle Memorial Institute under contract DE-AC05-76RL01830. The views and opinions expressed in this paper are those of the authors alone.
Python软件包Xanthos版本1能够以0.5地理度的空间分辨率,以每月的时间步长模拟历史和未来的全球水资源可用性,为全球水动力学科学的持续进步奠定了坚实的基础。Xanthos版本2的目标是在之前投资的基础上,创建一个Python框架,在该框架中,模型的核心组件(潜在蒸散(PET)、径流生成和河流路径)可以互换或扩展,而无需从头开始。Xanthos 2采用组件式架构,使研究人员能够在预先构建的稳定建模环境中快速整合和测试尖端研究。Xanthos 2的主要进步还通过创建一个强大的默认配置来实现,该配置包括校准模块、水电模块和新的PET模块,这些模块现在可供科学界使用。资金声明:这项研究得到了美国能源部科学办公室的支持,是多部门动力学、地球和环境系统建模项目研究的一部分。太平洋西北国家实验室由巴特尔纪念研究所根据合同DE-AC05-76RL01830为DOE运营。本文所表达的观点和意见仅为作者的观点和观点。
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引用次数: 21
PFHub: The Phase-Field Community Hub. PFHub:相位场社区中心
Q1 Social Sciences Pub Date : 2019-01-01 DOI: 10.5334/jors.276
Daniel Wheeler, Trevor Keller, Stephen J DeWitt, Andrea M Jokisaari, Daniel Schwen, Jonathan E Guyer, Larry K Aagesen, Olle G Heinonen, Michael R Tonks, Peter W Voorhees, James A Warren

Scientific communities struggle with the challenge of effectively and efficiently sharing content and data. An online portal provides a valuable space for scientific communities to discuss challenges and collate scientific results. Examples of such portals include the Micromagnetic Modeling Group (μMAG [1]), the Interatomic Potentials Repository (IPR [2, 3]) and on a larger scale the NIH Genetic Sequence Database (GenBank [4]). In this work, we present a description of a generic web portal that leverages existing online services to provide a framework that may be adopted by other small scientific communities. The first deployment of the PFHub framework supports phase-field practitioners and code developers participating in an effort to improve quality assurance for phase-field codes.

科学界正在努力应对有效和高效地共享内容和数据的挑战。在线门户网站为科学界讨论挑战和整理科学成果提供了宝贵的空间。此类门户的例子包括微磁建模组(μMAG)[1],原子间电位库(IPR)[2,3]和更大规模的NIH基因序列数据库(GenBank)[4]。在这项工作中,我们描述了一个通用的门户网站,它利用现有的在线服务来提供一个框架,可以被其他小型科学团体采用。PFHub框架的第一个部署支持相位场实践者和代码开发人员参与改进相位场代码质量保证的工作。资金声明:D.W.希望感谢分配给国家标准与技术研究所的材料基因组计划资金。s.j.d.希望感谢来自美国能源部、基础能源科学办公室、材料科学与工程系的资助,作为密歇根大学预测集成结构材料科学中心(PRISMS中心)的一部分,项目编号为#DE-SC0008637。P.W.V.非常感谢国家标准与技术研究院作为分层材料设计中心(CHiMaD)的一部分提供的70NANB14H012奖的资助。
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引用次数: 0
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Journal of Open Research Software
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