Software Development Principles Research Articles

PyCI: A Python-scriptable library for arbitrary determinant CI.

PyCI is a free and open-source Python library for setting up and running arbitrary determinant-driven configuration interaction (CI) computations, as well as their generalizations to cases where the coefficients of the determinant are nonlinear functions of optimizable parameters. PyCI also includes functionality for computing the residual correlation energy, along with the ability to compute spin-polarized one- and two-electron (transition) reduced density matrices. PyCI was originally intended to replace the abinitio quantum chemistry functionality in the HORTON library but emerged as a standalone research tool, primarily intended to aid in method development, while maintaining high performance so that it is suitable for practical calculations. To this end, PyCI is written in Python, adopting principles of modern software development, including comprehensive documentation, extensive testing, continuous integration/delivery protocols, and package management. Computationally intensive steps, notably operations related to generating Slater determinants and computing their expectation values, are delegated to low-level C++ code. This article marks the official release of the PyCI library, showcasing its functionality and scope.

ModelHamiltonian: A Python-scriptable library for generating 0-, 1-, and 2-electron integrals.

ModelHamiltonian is a free, open source, and cross-platform Python library designed to express model Hamiltonians, including spin-based Hamiltonians (Heisenberg and Ising models) and occupation-based Hamiltonians (Pariser-Parr-Pople, Hubbard, and Hückel models) in terms of 1- and 2-electron integrals, so that these systems can be easily treated by traditional quantum chemistry software programs. ModelHamiltonian was originally intended to facilitate the testing of new electronic structure methods using HORTON but emerged as a stand-alone research tool that we recognize has wide utility, even in an educational context. ModelHamiltonian is written in Python and adheres to modern principles of software development, including comprehensive documentation, extensive testing, continuous integration/delivery protocols, and package management. While we anticipate that most users will use ModelHamiltonian as a Python library, we include a graphical user interface so that models can be built without programming, based on connectivity/parameters inferred from, for example, a SMILES string. We also include an interface to ChatGPT so that users can specify a Hamiltonian in plain language (without learning ModelHamiltonian's vocabulary and syntax). This article marks the official release of the ModelHamiltonian library, showcasing its functionality and scope.

Perceived impact of agile principles: Insights from a survey-based study on agile software development project success

ContextAgile methodology has emerged as a fundamental framework guiding software development projects, emphasizing values and principles for achieving successful project outcomes. Despite the widespread recognition of the importance of agile principles, there remains a gap in empirical research investigating their actual impact on agile project success. ObjectiveThis research aims to examine the relationship between agile principles and project outcomes and provide empirical evidence supporting the importance of agile principles in achieving success in agile software development (ASD) projects. MethodA total of 298 Agile project practitioners participated in an online survey between August and September 2023 to test this study's research model using the partial least square structural equation modeling (PLS-SEM) method. ResultsWe find a significant relationship between adopting agile principles and project success, with regular delivery, technical excellence, team member proactivity, and customer collaboration showing the highest impact on Agile project success. However, process simplicity was found not to be significant in the study. ConclusionsOur analysis verifies the importance of Agile principles and suggests areas for further study to successfully understand their impact on Agile projects. The findings contribute to the ongoing discourse on agile principles and their impact on software development project success, opening avenues for future research and the refinement of agile methodologies. These insights could assist organizations in optimizing Agile practices and decision-making, leading to more successful and efficient software development projects.

KLD: a program to elucidate the localization of the Fermi and Coulomb holes in molecular systems.

The electron localization is a concept that allows scientists to better understand the physical and chemical properties of electronic systems. It is associated with the propensity of electron pairs with opposite spins to accumulate as well as with their response to external perturbations. This paper contains a detailed description of the design and implementation of the program KLD, which was primarily developed in our research group to elucidate electron localization in molecular systems by evaluating the information content of electron-pair density functions. KLD employs two information-based functions as a real space measure of the Fermi and Coulomb holes for same-spin electrons and shows a better resolution as compared to other methods (i.e., ELF). Information about the acceleration of the code is also included in the present work, being noticeable the reduction of wall-time calculation and the error calculation between versions. KLD was designed to be easy to use, extend, and maintain; thus, many principles of modern software development, extensive testing, and package management were adopted. The latest version of the KLD program was created utilizing the Compute Unified Device Architecture (CUDA) version, which allows it to use the computational capacity of NVIDIA Graphics Processing Units (GPUs) for processing purposes. The electron-pair conditional density was calculated from the canonical molecular orbitals obtained at the HF/6-31G(2df,p) level, or alternatively the natural orbitals in the case of explicit correlated wavefunctions computed at the MP2/6-31G(2df,p)//HF/6-31G(2df,p) level.

Grid: A Python library for molecular integration, interpolation, differentiation, and more.

Grid is a free and open-source Python library for constructing numerical grids to integrate, interpolate, and differentiate functions (e.g., molecular properties), with a strong emphasis on facilitating these operations in computational chemistry and conceptual density functional theory. Although designed, maintained, and released as a stand-alone Python library, Grid was originally developed for molecular integration, interpolation, and solving the Poisson equation in the HORTON and ChemTools packages. Grid is designed to be easy to use, extend, and maintain; this is why we use Python and adopt many principles of modern software development, including comprehensive documentation, extensive testing, continuous integration/delivery protocols, and package management. We leverage popular scientific packages, such as NumPy and SciPy, to ensure high efficiency and optimized performance in grid development. This article is the official release note of the Grid library showcasing its unique functionality and scope.

The tale of HORTON: Lessons learned in a decade of scientific software development.

HORTON is a free and open-source electronic-structure package written primarily in Python 3 with some underlying C++ components. While HORTON's development has been mainly directed by the research interests of its leading contributing groups, it is designed to be easily modified, extended, and used by other developers of quantum chemistry methods or post-processing techniques. Most importantly, HORTON adheres to modern principles of software development, including modularity, readability, flexibility, comprehensive documentation, automatic testing, version control, and quality-assurance protocols. This article explains how the principles and structure of HORTON have evolved since we started developing it more than a decade ago. We review the features and functionality of the latest HORTON release (version 2.3) and discuss how HORTON is evolving to support electronic structure theory research for the next decade.

Documentation as Code in Automotive System/Software Engineering

Documentation as Code (DaC) is an approach that applies the principles of software development to the production of technical documentation. Using modern tools, DaC enables software engineers to treat documentation as a first-class citizen in the development process, alongside code and tests. In this paper, we discuss the advantages of DaC in system and software engineering, including improved accuracy, traceability, and maintainability. In the automotive industry, DaC has been used to document various aspects of vehicle development, such as requirements, design, testing, and compliance. This paper provides an overview of the state-of-the-art in DaC in the automotive industry and discusses the potential benefits and challenges of using this approach. In addition, case studies and examples of how DaC has been used in the automotive industry to improve the quality and maintainability of documentation are presented. This research has been conducted with more than 150 engineers actively contributing to DaC on the project for more than a year within a company, so the scalability of the presented solution has been tested. Finally, a set of guidelines is provided for teams to follow when adopting DaC to ensure successful implementation.

Perancangan Aplikasi Naviku untuk Memberikan Informasi Navigasi Kepada Tunanetra Menggunakan Metode Test Driven Development

Visually impaired is a term for someone who has lost or reduced the function of vision. People with visual disabilities often experience difficulties in daily activities, for example when walking or navigating. They need the help of others to help them go to a room or move from one place to another. Currently, existing navigation aids do not fully meet the needs of the blind. They still need the help of others to get detailed information about visual objects such as the layout of rooms in buildings, traffic signs, and vehicles. Based on these problems, an Android-based navigation application needed that utilizes Text-to-Speech (TTS) technology to help blind people navigate independently by utilizing navigation information provided by voice. In order to help the development process, applications are developed by adopting Agile Software Development principles using the Test Driven Development (TDD) method. The features developed begin with a test fail phase where the developer creates unit test code before the production code is implemented, then refactor the code, and tests afterward (test passes). The success status of the features being tested gets success status with a rate of 100% for all features. Then in the TTS test, testing was carried out with 2 TTS engines, namely Google TTS and Samsung TTS, the results showed that the Word Error Rate (WRE) of Google TTS was 2,86, lower than Samsung TTS which got 4,06.

Template-Based Generator for Single-Choice Questions

Manual composition of tasks and exams is a challenging and time-consuming task. Especially when exams are taken remotely without the personal monitoring by examiners, most exams can easily lose their integrity with the use of previously done exercises or student communication. This research introduces an approach that incorporates the principles of the generative software development and aspects of the feature-oriented product line engineering process into the field of question creation and generation. The resulting generator can be used to generate single-choice-question-families by means of written question templates. The generated questions within a question-family differ based on the set features and parameters and can be imported into the target learning management system ILIAS. Without much effort, examiners and educators can use the generator to create variants of their questions and deliver them to their students.

Impact of code smells on software development environments: a study based on ENTROPY-CODAS method

PurposeThe relationship between the various existing smell taxonomies and the smell impacting factors has been established. The ideology is to identify the most critical smell influencing factors in the vicinity of various software development environments.Design/methodology/approachTo fulfill the said task, the utilization of the amalgamation of two multicriteria decision-making techniques, namely, Entropy method and CODAS method, is presented.FindingsThrough this article, the most critical smell impacting criteria with respect to the smell taxonomies is identified. Furthermore, the behaviour of 4 software development principles was then analysed, and their working state has been successfully assessed.Originality/valueThe ideology to study design-related smells in the software system has been studied by a lot of researchers. Some of them have worked upon their detection and the corresponding refactoration process with the help of several algorithms like machine learning and artificial intelligence. But how and to what extent these design-related smells impact the software development environment has remained out of the limelight till now. Through this article, this research gap has been identified, and an attempt to fill it has been made.

Fanpy: A python library for prototyping multideterminant methods in ab initio quantum chemistry.

Fanpy is a free and open-source Python library for developing and testing multideterminant wavefunctions and related ab initio methods in electronic structure theory. The main use of Fanpy is to quickly prototype new methods by making it easier to convert the mathematical formulation of a new wavefunction ansätze to a working implementation. Fanpy is designed based on our recently introduced Flexible Ansatz for N-electron Configuration Interaction (FANCI) framework, where multideterminant wavefunctions are represented by their overlaps with Slater determinants of orthonormal spin-orbitals. In the simplest case, a new wavefunction ansatz can be implemented by simply writing a function for evaluating its overlap with an arbitrary Slater determinant. Fanpy is modular in both implementation and theory: the wavefunction model, the system's Hamiltonian, and the choice of objective function are all independent modules. This modular structure makes it easy for users to mix and match different methods and for developers to quickly explore new ideas. Fanpy is written purely in Python with standard dependencies, making it accessible for various operating systems. In addition, it adheres to principles of modern software development, including comprehensive documentation, extensive testing, quality assurance, and continuous integration and delivery protocols. This article is considered to be the official release notes for the Fanpy library.

To schedule or not to schedule? An investigation of meetings as an inter-team coordination mechanism in largescale agile software development

Coordination of teams is critical when managing large programmes that involve multiple teams. In large-scale software development, work is carried out simultaneously by many developers and development teams. Results are delivered frequently and iteratively, which requires coordination on different levels, e.g., the programme, project, and team levels. Prior studies of knowledge work indicate that such work relies heavily on coordination through "personal" modes such as mutual adjustment between individuals or through scheduled or unscheduled meetings. In agile software development processes, principles and work structures emerge during the project and are not predetermined. We studied how coordination through scheduled and unscheduled meetings changes over time in two large software development programmes relying on agile methods. Our findings include transitions from scheduled to unscheduled meetings and from unscheduled to scheduled meetings. The transitions have been initiated both bottom-up and top-down in the programme organizations. The main implication is that programme management needs to be sensitive to the vital importance of coordination and the coordination needs as they change over time. Further, when starting a program, we recommend to early identify the important scheduled meetings, as having enough scheduled meetings is important to develop a common understanding of domain knowledge.

Factors Influencing the Acceptance of Online Mobile Auctions using User-Centered Agile Software Development: An Early Technology Acceptance Model

e-Commerce is booming everywhere, and Saudi Arabia is no exception. However, the adoption and prevalence of online mobile auctions (aka m-auction) remain unsatisfying in Saudi Arabia and the MENA region. This paper uncovers the enabling factors and hindering barriers against the use of mobile auctions by online consumers. To this end, a multiphase mixed methods design is applied to acquire an in-depth understanding of online mobile bidding or auctioning attitudes and practices of the Saudi auctioneers and bidders. Initially, an interactive mobile auction app was developed by applying the principles of user-centered agile software development (UCASD) methodology, which incorporated several design iterations based on feedback from 454 real users. The mobile auction requirements were collected using a mix of research methods, including a survey, focus groups, prototyping, and user testing. The UCASD methodology positively influenced the early evidence-based adoption and use of mobile auctions in the Saudi market. Subsequently, three consecutive focus groups were conducted with another 22 participants to induce further insights regarding the antecedents impacting the intention to embrace online auctions using mobile phones. A taxonomy of requirements coupled with thematic analysis of the discussions gave rise to 13 influential factors of mobile auctions, namely risk, quality of products, trust, ubiquity, usefulness, access to valuable products, ease of use, age, social influence, monetary costs, enjoyment, past experience, and facilitating conditions. Our inductive approach resulted in an early technology acceptance model of mobile auctions. We conclude by reflecting on the challenges observed to suggest some practical guidelines to pave the way for other researchers in this promising area to carry out experimental studies to ameliorate the proposed model.

DataLad: distributed system for joint management of code, data, and their relationship.

DataLad is a Python-based tool for the joint management of code, data, and their relationship, built on top of a versatile system for data logistics (git-annex) and the most popular distributed version control system (Git). It adapts principles of open-source software development and distribution to address the technical challenges of data management, data sharing, and digital provenance collection across the life cycle of digital objects. DataLad aims to make data management as easy as managing code. It streamlines procedures to consume, publish, and update data, for data of any size or type, and to link them as precisely versioned, lightweight dependencies. DataLad helps to make science more reproducible and FAIR (Wilkinson et al., 2016). It can capture complete and actionable process provenance of data transformations to enable automatic re-computation. The DataLad project (datalad.org) delivers a completely open, pioneering platform for flexible decentralized research data management (RDM) (Hanke, Pestilli, et al., 2021). It features a Python and a command-line interface, an extensible architecture, and does not depend on any centralized services but facilitates interoperability with a plurality of existing tools and services. In order to maximize its utility and target audience, DataLad is available for all major operating systems, and can be integrated into established workflows and environments with minimal friction.

Telecommunication Network for Controlling the Processes of Micro-Sized Structures Topology Formation

The article is devoted to the task of organization of complex interaction between separate modules of technological installations for material processing. The basic principles of control software development of industrial laser systems for precision processing, the possibility of implementing remote control of the complex executing hardware are considered. The system application examples for solving problems of high-precision processing of transparent solid materials are shown.

A framework for agile project management for the water industry in developing economies

Water project management in developing economies such as South Africa is subject to a number of challenges owing to not only water scarcity but also top-down bureaucracies; challenged information and communication technologies (ICTs); lack of agility; lack of top management support; lack of smart water management as embedded in the 4th Industrial Revolution; lack of customer education; and lack of general sustainability and competitive advantage. The researchers conducted a comprehensive literature review on water industry challenges aimed at eliciting how principles of agile software development may be adopted in the water industry of developing economies. A number of propositions were formulated from scholarly literature and a conceptual framework was developed on the strength of the propositions. The framework is analysed and validated theoretically. The paper concludes with directions for future research in this area.

Информационная система опережающей подготовки кадров моногорода: концепция, функции и состав модулей

The work considers one of the most important aspects for the development of monotowns in modern conditions - the creation of a system to enables an advanced training of personnel for monotown (SATPM), and ensures the implementation of the chosen strategy of a single-industry city. The task to develop a comprehensive methodological base and software environment is set up. This environment provides a network interaction of educational institutions, employers, administration of a monotown, and its population (individuals), as well as a support tool for decision-making processes in accordance with its tasks and requirements. Based on the criteria and information needs of SATPM entities making decisions, conceptual methodological principles of software development are formulated. The results of functional modeling of the information system of advanced training for monotown, the composition of the modules and the technology of their interaction are presented.

OGITO, an Open Geospatial Interactive Tool to support collaborative spatial planning with a maptable

Maptables are increasingly used to support collaborative spatial planning processes. Despite the proven benefits and claimed potential of using a maptable in such processes, software applications specifically designed for this device are still scarce. Moreover, often-used applications do not fully exploit the touch functionality of a maptable, or have low usability. To address this gap, we developed and evaluated the Open Geospatial Interactive TOol (OGITO), an open-source software application designed to support collaborative spatial planning processes with a maptable. To develop such tool, we combined human-centred design and Agile software development principles in a co-design effort with intended users and stakeholders. Through iterative development cycles and feedback from users, OGITO was evolved until it satisfied user expectations. In a case study on community mapping in Sumatra, Indonesia, a sample of users evaluated OGITO's usability. Case study participants reported high satisfaction with this tool for the tasks and context given. Our research shows the added value of iterative development and user feedback for improving and further development of the tool's usability and functionality.

IOData: A python library for reading, writing, and converting computational chemistry file formats and generating input files.

IOData is a free and open-source Python library for parsing, storing, and converting various file formats commonly used by quantum chemistry, molecular dynamics, and plane-wave density-functional-theory software programs. In addition, IOData supports a flexible framework for generating input files for various software packages. While designed and released for stand-alone use, its original purpose was to facilitate the interoperability of various modules in the HORTON and ChemTools software packages with external (third-party) molecular quantum chemistry and solid-state density-functional-theory packages. IOData is designed to be easy to use, maintain, and extend; this is why we wrote IOData in Python and adopted many principles of modern software development, including comprehensive documentation, extensive testing, continuous integration/delivery protocols, and package management. This article is the official release note of the IOData library.

Implementation Science Meets Software Development to Create eHealth Components for an Integrated Care Model for Allogeneic Stem Cell Transplantation Facilitated by eHealth: The SMILe Study as an Example.

To describe a process of creating eHealth components for an integrated care model using an agile software development approach, user-centered design and, via the Behavior Change Wheel, behavior theory-guided content development. Following the principles of implementation science and using the SMILe project (integrated care model for allogeneic stem cell transplantation facilitated by eHealth) as an example, this study demonstrates how to narrow the research-to-practice gap often encountered in eHealth projects. We followed a four-step process: (a) formation of an interdisciplinary team; (b) a contextual analysis to drive the development process via behavioral theory; (c) transfer of content to software following agile software development principles; and (d) frequent stakeholder and end user involvement following user-centered design principles. Our newly developed comprehensive development approach allowed us to create a running eHealth component and embed it in an integrated care model. An interdisciplinary team's collaboration at specified interaction points supported clear, timely communication and interactions between the specialists. Because behavioral theory drove the content development process, we formulated user stories to define the software features, which were prioritized and iteratively developed using agile software development principles. A prototype intervention module has now been developed and received high ratings on the System Usability Scale after two rounds of usability testing. Following an agile software development process, structured collaboration between nursing scientists and software specialists allowed our interdisciplinary team to develop meaningful, theory-based eHealth components adapted to context-specific needs. The creation of high-quality, accurately fitting eHealth components specifically to be embedded in integrated care models should increase the chances of uptake, adoption, and sustainable implementation in clinical practice.