Nmag micromagnetic simulation tool - software engineering lessons learned

We review design and development decisions and their impact for the open source code Nmag from a software engineering in computational science point of view. We summarise lessons learned and recommendations for future computational science projects. Key lessons include that encapsulating the simulation functionality in a library of a general purpose language, here Python, provides great flexibility in using the software. The choice of Python for the top-level user interface was very well received by users from the science and engineering community. The from-source installation in which required external libraries and dependencies are compiled from a tarball was remarkably robust. In places, the code is a lot more ambitious than necessary, which introduces unnecessary complexity and reduces main- tainability. Tests distributed with the package are useful, although more unit tests and continuous integration would have been desirable. The detailed documentation, together with a tutorial for the usage of the system, was perceived as one of its main strengths by the community.Comment: 7 pages, 5 figures, Software Engineering for Science, ICSE201

The Scalability-Efficiency/Maintainability-Portability Trade-off in Simulation Software Engineering: Examples and a Preliminary Systematic Literature Review

Large-scale simulations play a central role in science and the industry. Several challenges occur when building simulation software, because simulations require complex software developed in a dynamic construction process. That is why simulation software engineering (SSE) is emerging lately as a research focus. The dichotomous trade-off between scalability and efficiency (SE) on the one hand and maintainability and portability (MP) on the other hand is one of the core challenges. We report on the SE/MP trade-off in the context of an ongoing systematic literature review (SLR). After characterizing the issue of the SE/MP trade-off using two examples from our own research, we (1) review the 33 identified articles that assess the trade-off, (2) summarize the proposed solutions for the trade-off, and (3) discuss the findings for SSE and future work. Overall, we see evidence for the SE/MP trade-off and first solution approaches. However, a strong empirical foundation has yet to be established; general quantitative metrics and methods supporting software developers in addressing the trade-off have to be developed. We foresee considerable future work in SSE across scientific communities.Comment: 9 pages, 2 figures. Accepted for presentation at the Fourth International Workshop on Software Engineering for High Performance Computing in Computational Science and Engineering (SEHPCCSE 2016

Software for Exascale Computing - SPPEXA 2016-2019

This open access book summarizes the research done and results obtained in the second funding phase of the Priority Program 1648 "Software for Exascale Computing" (SPPEXA) of the German Research Foundation (DFG) presented at the SPPEXA Symposium in Dresden during October 21-23, 2019. In that respect, it both represents a continuation of Vol. 113 in Springer’s series Lecture Notes in Computational Science and Engineering, the corresponding report of SPPEXA’s first funding phase, and provides an overview of SPPEXA’s contributions towards exascale computing in today's sumpercomputer technology. The individual chapters address one or more of the research directions (1) computational algorithms, (2) system software, (3) application software, (4) data management and exploration, (5) programming, and (6) software tools. The book has an interdisciplinary appeal: scholars from computational sub-fields in computer science, mathematics, physics, or engineering will find it of particular interest

Research and Education in Computational Science and Engineering

Over the past two decades the field of computational science and engineering (CSE) has penetrated both basic and applied research in academia, industry, and laboratories to advance discovery, optimize systems, support decision-makers, and educate the scientific and engineering workforce. Informed by centuries of theory and experiment, CSE performs computational experiments to answer questions that neither theory nor experiment alone is equipped to answer. CSE provides scientists and engineers of all persuasions with algorithmic inventions and software systems that transcend disciplines and scales. Carried on a wave of digital technology, CSE brings the power of parallelism to bear on troves of data. Mathematics-based advanced computing has become a prevalent means of discovery and innovation in essentially all areas of science, engineering, technology, and society; and the CSE community is at the core of this transformation. However, a combination of disruptive developments---including the architectural complexity of extreme-scale computing, the data revolution that engulfs the planet, and the specialization required to follow the applications to new frontiers---is redefining the scope and reach of the CSE endeavor. This report describes the rapid expansion of CSE and the challenges to sustaining its bold advances. The report also presents strategies and directions for CSE research and education for the next decade.Comment: Major revision, to appear in SIAM Revie

Software Engineering for Science

Software Engineering for Science provides an in-depth collection of peer-reviewed chapters that describe experiences with applying software engineering practices to the development of scientific software. It provides a better understanding of how software engineering is and should be practiced, and which software engineering practices are effective for scientific software. The book starts with a detailed overview of the Scientific Software Lifecycle, and a general overview of the scientific software development process. It highlights key issues commonly arising during scientific software development, as well as solutions to these problems. The second part of the book provides examples of the use of testing in scientific software development, including key issues and challenges. The chapters then describe solutions and case studies aimed at applying testing to scientific software development efforts. The final part of the book provides examples of applying software engineering techniques to scientific software, including not only computational modeling, but also software for data management and analysis. The authors describe their experiences and lessons learned from developing complex scientific software in different domains

The FEMM Package: A Simple, Fast, and Accurate Open Source Electromagnetic Tool in Science and Engineering

The finite element method (FEM) is one of the most successful computational techniques for obtaining approximate solutions to the partial differential equations that arise in many scientific and engineering applications. Finite Element Method Magnetics (FEMM) is a software package for solving electromagnetic problems using FEM. The program addresses 2D planar and 3D axisymmetric linear and nonlinear harmonic low frequency magnetic and magnetostatic problems and linear electrostatic problems. It is a simple, accurate, and low computational cost open source product, popular in science, engineering, and education. In this paper the main characteristics and functions of the package are presented. In order to demonstrate its use and exhibit the aid it offers in the study of electromagnetics a series of illustrative examples are given. The aim of the paper is to demonstrate the capability of FEMM to meet as a complementary tool the needs of science and technology especially when factors like the economic cost or the software complexity do not allow the use of commercial products