How should software engineering be adapted for Computational Science (CS)? If we understood that, then we could better support software sustainability, verifiability, reproducibility, comprehension, and usability for CS community. For example, improving the maintainability of the CS code could lead to: (a) faster adaptation of scientific project simulations to new and efficient hardware (multi-core and heterogeneous systems); (b) better support for larger teams to co-ordinate (through integration with interdisciplinary teams); and (c) an extended capability to model complex phenomena.
In order to better understand computational science, this paper uses quantitative evidence (from 59 CS projects in Github) to check 13 published beliefs about CS. These beliefs reflect on (a) the nature of scientific challenges; (b) the implications of limitations of computer hardware; and (c) the cultural environment of scientific software development. What we found was, using this new data from Github, only a minority of those older beliefs can be endorsed. More than half of the pre-existing beliefs are dubious, which leads us to conclude that the nature of CS software development is changing.
Further, going forward, this has implications for (1) what kinds of tools we would propose to better support computational science and (2) research directions for both communities.
Software plays a central role in scientific discovery. Improving how we develop and use software for research can have both broad and deep impacts on a spectrum of challenges and opportunities society faces today. The emergence of Research Software Engineer (RSE) as a role correlates with the growing complexity of scientific challenges and diversity of software team skills. In this paper, we describe research software science (RSS), an idea related to RSE, and particularly suited to research software teams. RSS promotes the use of scientific methodologies to explore and establish broadly appli…
As software engineering research becomes more concerned with the psychological, sociological and managerial aspects of software development, relevant theories from reference disciplines are increasingly important for understanding the field's core phenomena of interest. However, the degree to which software engineering research draws on relevant social sciences remains unclear. This study therefore investigates the use of social science theories in five influential software engineering journals over 13 years. It analyzes not only the extent of theory use but also what, how and where these theo…
The development of scientific software is often a partnership between domain scientists and scientific software engineers. It is especially important to embrace these collaborations when developing advanced scientific software, where sustainability, reproducibility, and extensibility are important. In the ideal case, as discussed in this manuscript, this brings together teams composed of the world's foremost scientific experts in a given field with seasoned software developers experienced in forming highly collaborative teams working on software to further scientific research.
Requirements volatility is a major issue in software development, causing problems such as higher defect density, project delays and cost overruns. Software architecture that guides the overall vision of software product, is one of the areas that is greatly affected by requirements volatility. Since critical architecture decisions are made based on the requirements at hand, changes in requirements can result signifiant changes in architecture. With the wide adoption of agile software development, software architectures are designed to accommodate possible future changes. However, the changes h…
Given the data-intensive and collaborative trend in science, the software engineering community also pays increasing attention to obtaining valuable and useful insights from data repositories. Nevertheless, applying data science to software engineering (e.g., mining software repositories) can be blindfold and meaningless, if lacking a suitable knowledge architecture (KA). By observing that software engineering practices are generally recorded through a set of factors (e.g., programmer capacity, different environmental conditions, etc.) involved in various software project aspects, we propose a…
This white paper argues that formal methods need to be better rooted in higher education curricula for computer science and software engineering programmes of study. To this end, it advocates (i) improved teaching of formal methods; (ii) systematic highlighting of formal methods within existing, `classical' computer science courses; and (iii) the inclusion of a compulsory formal methods course in computer science and software engineering curricula. These recommendations are based on the observations that (a) formal methods are an essential and cost-effective means to increase software quality;…
The Science Gateways Community Institute (SGCI) is an NSF Software Infrastructure for Sustained Innovation (S2I2) funded project that leads and supports the science gateway community. Major activities for SGCI include a) sustainability training, including the Focus Week week-long course designed to help science gateway operators develop sustainability plans, and the Jumpstart virtual short-course; b) usability and user experience consulting; c) a community catalog of science gateways and science gateway software; d) workforce development activities, including a coding institute for students, i…
In several areas of knowledge, self-efficacy is related to the perfomance of individuals, including in Software Engineering. However,it is not clear how self-efficacy can be modified in training conducted by the industry. Furthermore, we still do not understand how self-efficacy can impact an individual's team and career in the industry. This lack of understanding can negatively impact how companies and individuals perceive the importance of self-efficacy in the field. Therefore, We present a research proposal that aims to understand the relationship between self-efficacy and training in Softw…
University research groups in Computational Science and Engineering (CSE) generally lack dedicated funding and personnel for Research Software Engineering (RSE), which, combined with the pressure to maximize the number of scientific publications, shifts the focus away from sustainable research software development and reproducible results. The neglect of RSE in CSE at University research groups negatively impacts the scientific output: research data - including research software - related to a CSE publication cannot be found, reproduced, or re-used, different ideas are not combined easily into…
Background: Meeting the growing industry demand for Data Science requires cross-disciplinary teams that can translate machine learning research into production-ready code. Software engineering teams value adherence to coding standards as an indication of code readability, maintainability, and developer expertise. However, there are no large-scale empirical studies of coding standards focused specifically on Data Science projects. Aims: This study investigates the extent to which Data Science projects follow code standards. In particular, which standards are followed, which are ignored, and how…
In the search for a sustainable approach for software ecosystems that supports experimental and observational science (EOS) across Oak Ridge National Laboratory (ORNL), we conducted a survey to understand the current and future landscape of EOS software and data. This paper describes the survey design we used to identify significant areas of interest, gaps, and potential opportunities, followed by a discussion on the obtained responses. The survey formulates questions about project demographics, technical approach, and skills required for the present and the next five years. The study was cond…
Modern society is diverse, multicultural, and multifaceted. Because of these characteristics, we are currently observing an increase in the debates about equity, diversity, and inclusion in different areas, especially because several groups of individuals are underrepresented in many environments. In computer science and software engineering, it seems counter-intuitive that these areas, which are responsible for creating technological solutions and systems for billions of users around the world, do not reflect the diversity of the society to which it serves. In trying to solve this diversity c…
There has been growing interest within the computational science and engineering (CSE) community in engaging with software engineering research -- the systematic study of software systems and their development, operation, and maintenance -- to solve challenges in scientific software development. Historically, there has been little interaction between scientific computing and the field, which has held back progress. With the ranks of scientific software teams expanding to include software engineering researchers and practitioners, we can work to build bridges to software science and reap the re…
We live in exceptional times in which the entire world is witnessing the exponential spread of a pandemic, which requires to adopt new habits of mind and behaviors. In this paper, I introduce the term exponential competence, which encompasses these cognitive and social skills, and describe a course for computer science and software engineering students in which emphasis is placed on exponential competence. I argue that exponential competence is especially important for computer science and software engineering students, since many of them will, most likely, be required to deal with exponential…
Although computer science papers are often accompanied by software artifacts, connecting research papers to their software artifacts and vice versa is not always trivial. First of all, there is a lack of well-accepted standards for how such links should be provided. Furthermore, the provided links, if any, often become outdated: they are affected by link rot when pre-prints are removed, when repositories are migrated, or when papers and repositories evolve independently. In this paper, we summarize the state of the practice of linking research papers and associated source code, highlighting th…
Journalists, public policy analysts, and economists have called attention to the growing importance that high-performance and scientific computing have to national security and industrial leadership. As computing continues to power scientific advances in virtually every discipline, so too does it improve our economic productivity and quality of life. The increasing social, political, and economic importance of research software, however, has also brought the question of software security to the fore. Just as unintentional software errors can threaten the integrity of scientific studies, malici…
Research Institute for Symbolic Computation (RISC) Johannes Kepler University Linz（约翰开普勒林茨大学符号计算研究所（RISC））
In this note, I develop my personal view on the scope and relevance of symbolic computation in software science. For this, I discuss the interaction and differences between symbolic computation, software science, automatic programming, mathematical knowledge management, artificial intelligence, algorithmic intelligence, numerical computation, and machine learning. In the discussion of these notions, I allow myself to refer also to papers (1982, 1985, 2001, 2003, 2013) of mine in which I expressed my views on these areas at early stages of some of these fields.
Scientific modeling provides mathematical abstractions of real-world systems and builds software as implementations of these mathematical abstractions. Ocean science is a multidisciplinary discipline developing scientific models and simulations as ocean system models that are an essential research asset. In software engineering and information systems research, modeling is also an essential activity. In particular, business process modeling for business process management and systems engineering is the activity of representing processes of an enterprise, so that the current process may be anal…
We show that, on the abstraction level of quantum circuit diagrams, quantum circuit algorithms belong to the species of interactive sequential algorithms that we studied in earlier work. This observation leads to a natural specification language for quantum circuit algorithms.
Moscow Institute of Physics and Technology（莫斯科物理技术学院）
In this paper we explore the challenges of automating experiments in data science. We propose an extensible experiment model as a foundation for integration of different open source tools for running research experiments. We implement our approach in a prototype open source MLDev software package and evaluate it in a series of experiments yielding promising results. Comparison with other state-of-the-art tools signifies novelty of our approach.
