Short-term results versus long-term impact: Applying software development best practices to scientific software.
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Computational models play an increasingly vital role in scientific research by enabling the numerical simulation of complex processes. Such models are also fundamental in geosciences. For instance, they offer critical insights into the impacts of global change on the Earth system today and in the future. Beyond their value as research tools, models are also software products and should therefore adhere to certain established software engineering standards. However, scientists are rarely trained as software developers, which can lead to potential deficiencies in software quality like unreadable, inefficient, or erroneous code. The complexity of models, coupled with their integration into broader workflows, also often makes it challenging to reproduce results, evaluate processes, and build upon them. In this paper, we review the state and current practices of the development processes of the state-of-the-art land surface models used by the Global Carbon Budget. We combine the experience of modelers from the respective research groups with the expertise of software engineers from tech companies to outline key principles and tools for improving software quality in research. We explore four main areas: (1) model testing and validation, (2) scientific, technical, and user documentation, (3) version control, continuous integration, and code review, and (4) the portability and reproducibility of workflows. Our review reveals that while modeling communities are incorporating many best practices, significant room for improvement remains in areas such as automated testing, automated documentation, and reproducibility. Therefore, we here identify and promote essential software engineering practices, including numerous examples of practices from within the community that can serve as guidelines for other models and could help streamline processes across the entire community. We conclude with an open-source example implementation of these principles, demonstrating portable and reproducible data flows, a continuous integration setup, and web-based visualizations. This example may serve as a practical resource for model developers, users, and all scientists engaged in scientific programming.
Main stream industry software development practice has gone from a traditional waterfall process to agile iterative development that allows for fast response to customer inputs and produces higher quality software at lower cost. How can we, the space ops community, adopt state of the art software development practice, achieve greater productivity at lower cost, and maintain safe and effective space flight operations? At NASA Ames, we are developing Mission Control Technologies Software, in collaboration with Johnson Space Center (JSC) and, more recently, the Jet Propulsion Laboratory (JPL).
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The development of scientific software—a cornerstone of long-term collaboration and scientific progress—parallels the development of other types of software but still poses distinct challenges, especially in high-performance computing. Although web searches yield numerous resources on software engineering, there is still a scarcity specifically for scientific software development. Here, this article introduces the Better Scientific Software site (https://bssw.io), a platform that hosts a community of researchers, developers, and practitioners who share their experiences and insights on scientific software development. Since 2017, this collaborative hub has gained traction within the scientific computing community, attracting a growing number of readers and contributors eager to share ideas and elevate their software development practices. In sharing the BSSw.io site’s story, we hope to encourage further growth of the BSSw.io community through both readership and contributors, with a long-term goal of fostering culture change by increasing emphasis on best practices in scientific software.
This paper will outline the similarities and differences between two paradigms of software development. Both support the whole software life cycle and provide automation for most of the software development process, but have different approaches. The CASE approach is based on a set of tools linked by a central data repository. This tool-based approach is data driven and views software development as a series of sequential steps, each resulting in a product. The Knowledge-Based Software Assistant (KBSA) approach, a radical departure from existing software development practices, is knowledge driven and centers around a formalized software development process. KBSA views software development as an incremental, iterative, and evolutionary process with development occurring at the specification level.
Scientific software development processes are understood to be distinct from commercial software development practices due to uncertain and evolving states of scientific knowledge. Sustaining these software products is a recognized challenge, but under-examined is the usability and usefulness of such tools to their scientific end users. User research is a well-established set of techniques (e.g., interviews, mockups, usability tests) applied in commercial software projects to develop foundational, generative, and evaluative insights about products and the people who use them. Currently these approaches are not commonly applied and discussed in scientific software development work. The use of user research techniques in scientific environments can be challenging due to the nascent, fluid problem spaces of scientific work, varying scope of projects and their user communities, and funding/economic constraints on projects.In this paper, we reflect on our experiences undertaking a multi-method user research process in the Deduce project. The Deduce project is investigating data change to develop metrics, methods, and tools that will help scientists make decisions around data change. There is a lack of common terminology since the concept of systematically measuring and managing data change is under explored in scientific environments. To bridge this gap we conducted user research that focuses on user practices, needs, and motivations to help us design and develop metrics and tools for data change. This paper contributes reflections and the lessons we have learned from our experiences. We offer key takeaways for scientific software project teams to effectively and flexibly incorporate similar processes into their projects.
Microgrids are becoming critical assets in power distribution systems. This is partly due to the resiliency and reliability challenges faced by power distribution systems in the last decade and partly due to the increased integration of distributed energy resource assets, such as solar photovoltaic. This increased need for microgrids has created a multitude of needs for microgrid controllers. Most microgrid controllers in the past decade have been uniquely programmed or custom programmed to meet the needs of a specific microgrid. Currently, IEEE standards aim to integrate the needs and capabilities of microgrid controllers under a unified umbrella. But the standards do not recommend necessary or appropriate software development practices for microgrid controllers. In addition, the programmable nature and maintenance of controllers are also key characteristics that fall outside the coverage of the standards. In this paper, we present the best software practices that utility engineers and microgrid operators should consider in the microgrid software platform. This paper can be used as an information document for developing documentation of controller requirements and assessing microgrid controller requirements.
The Advanced Dimensional Depletion for Engineering of Reactors (ADDER) software is being developed in the Research and Test Reactor (RTR) Program at Argonne National Laboratory to meet the reactor design and analysis needs of the Conversion Program. ADDER is a flexible tool that (1) provides a depletion capability through coupling external neutronics codes with a built-in CRAM solver or external depletion code and (2) provides a user-friendly interface to perform fuel management and criticality search operations. The ADDER software is a Python 3 application written using modern software development practices subject to a compliant implementation of NQA-1 and applicable Department of Energy software quality assurance standards. This report is the user guide for the initial software release as ADDER v1.0.0. The motivation for a software to have flexible capabilities that ADDER possesses is the need to support a wide variety of geometries that are commonly required in analysis of research and test reactors. These reactors can have complex fuel, experiment, or control material shuffling patterns that persist over several years with many fuel management and partial refueling intervals. The scale of fuel management analysis can require tracking of an inventory that is multiple times the core loading. Many reactors, both power and non-power reactors of various types, will find the features of ADDER useful to facilitate key tasks that a fuel or core design engineer must perform with the convenience of concise input and validated functionality.
The Advanced Dimensional Depletion for Engineering of Reactors (ADDER) software is being developed in the Research and Test Reactor (RTR) Program at Argonne National Laboratory to meet the reactor design and analysis needs of the Conversion Program. ADDER is a flexible tool that (1) provides a depletion capability through coupling external neutronics codes with a built-in CRAM solver or external depletion code and (2) provides a user-friendly interface to perform fuel management and criticality search operations. The ADDER software is a Python 3 application written using modern software development practices subject to a compliant implementation of NQA-1 and applicable Department of Energy software quality assurance standards. This report is the user guide for the software release referred to as ADDER v1.0.1. The motivation for a software to have flexible capabilities that ADDER possesses is the need to support a wide variety of geometries that are commonly required in analysis of research and test reactors. These reactors can have complex fuel, experiment, or control material shuffling patterns that persist over several years with many fuel management and partial refueling intervals. The scale of fuel management analysis can require tracking of an inventory that is multiple times the core loading. Many reactors, both power and non-power reactors of various types, will find the features of ADDER useful to facilitate key tasks that a fuel or core design engineer must perform with the convenience of concise input and validated functionality.
The Advanced Dimensional Depletion for Engineering of Reactors (ADDER) software is being developed in the Research and Test Reactor (RTR) Program at Argonne National Laboratory to meet the reactor design and analysis needs of the Conversion Program. ADDER is a flexible tool that (1) provides a depletion capability through coupling external neutronics codes with a built-in CRAM solver or external depletion code and (2) provides a user-friendly interface to perform fuel management and criticality search operations. The ADDER software is a Python 3 application written using modern software development practices subject to a compliant implementation of NQA-1 and applicable Department of Energy software quality assurance standards. This report is the user guide for the software release referred to as ADDER v1.1.0. The motivation for a software to have flexible capabilities that ADDER possesses is the need to support a wide variety of geometries that are commonly required in analysis of research and test reactors. These reactors can have complex fuel, experiment, or control material shuffling patterns that persist over several years with many fuel management and partial refueling intervals. The scale of fuel management analysis can require tracking of an inventory that is multiple times the core loading. Many reactors, both power and non-power reactors of various types, will find the features of ADDER useful to facilitate key tasks that a fuel or core design engineer must perform with the convenience of concise input and validated functionality.
The Advanced Dimensional Depletion for Engineering of Reactors (ADDER) software is being developed in the Research and Test Reactor (RTR) Program at Argonne National Laboratory to meet the reactor design and analysis needs of the Conversion Program. ADDER is a flexible tool that (1) provides a depletion capability through coupling external neutronics codes with a built-in CRAM solver or external depletion code and (2) provides a user-friendly interface to perform fuel management and criticality search operations. The ADDER software is a Python 3 application written using modern software development practices subject to a compliant implementation of NQA-1 and applicable Department of Energy software quality assurance standards. This report is the user guide for the software release referred to as ADDER v1.1.0. The motivation for a software to have flexible capabilities that ADDER possesses is the need to support a wide variety of geometries that are commonly required in analysis of research and test reactors. These reactors can have complex fuel, experiment, or control material shuffling patterns that persist over several years with many fuel management and partial refueling intervals. The scale of fuel management analysis can require tracking of an inventory that is multiple times the core loading. Many reactors, both power and non-power reactors of various types, will find the features of ADDER useful to facilitate key tasks that a fuel or core design engineer must perform with the convenience of concise input and validated functionality.
Scientific processes rely on software as an important tool for data acquisition, analysis, and discovery. Over the years, sustainable software development practices have made progress in being considered as an integral component of research. However, management of computation-based scientific studies is often left to individual researchers who design their computational experiments based on personal preferences and the nature of the study. Here, we believe that the quality, efficiency, and reproducibility of computation-based scientific research can be improved by explicitly creating an execution environment that allows researchers to provide a clear record of traceability. This is particularly relevant to complex computational studies in high-performance computing (HPC) environments. In this article, we review the documentation required to maintain a comprehensive record of HPC computational experiments for reproducibility. We also provide an overview of tools and practices that we have developed to perform such studies around Flash-X, a multiphysics scientific software.
The purpose of the Lunar Atmosphere Dust Environment Explorer (LADEE) mission was to measure the density, composition and time variability of the lunar dust environment. The successful mission launched Sept 7, 2013 and was de-orbited and impacted the moon's surface on April 17, 2014. The spacecraft had 3 primary science instruments, the Lunar Dust Experiment, Neutral Mass Spectrometer, and the Ultra Violet Spectrometer. The mission also had a Laser Communications payload that set a record download rate of 622 Mbps (megabits per second) from the moon orbit. The goal is to use the LADEE software base for upcoming smallsat missions. The onboard flight software for the mission was developed using a Model-Based Software methodology and agile software development practices. High level models were developed in Simulink, autocoded to C and layered on Core Flight Executive and Core Flight Software, VxWorks and required board support packages. Software package versions were frozen several years ago, and need to be brought to modern standards for future spacecraft missions. We are evaluating alternate Real Time Operating Systems and avionics architectures that comply with CubeSat form-factor and power limitations. In addition, the tool chain for the software development process has been improved. We will discuss the rationale, trades and implementation for the upgrade path after the LADEE mission.
NASA’s “Volatiles Investigating Polar Exploration Rover” (VIPER) will be the first robotic mission to prospect for water ice near the south pole of the Moon in late 2023 on a 100-Earth-day mission. The information that the VIPER rover provides will help improve understanding of the composition, distribution, and accessibility of Lunar polar volatiles and will help determine how the Moon’s resources can support future human space exploration. VIPER, however, represents a radical departure from the way that NASA has traditionally developed planetary robotic missions. A key consequence of these differences is that estimating the cost of VIPER’s rover software is challenging and complex.For example, VIPER is being developed using management procedures typically applied to NASA research and technology projects, rather than space flight programs. In addition, key portions of the rover’s software are being designed as ground software to run on mission control computers (rather than on-board the rover as flight software as with prior planetary missions) taking advantage of continuous, interactive data communications between the Moon and Earth and higher performance computing available on the ground. Moreover, the rover’s software is being engineered using Agile software development practices and incorporates a significant amount of open-source, rather than following traditional (spiral, waterfall, etc.) development methods and in-house code. In this paper, we present an innovative process to estimate the life cycle cost of VIPER’s rover software. We first describe how we modeled the architecture and code counts for three software elements: Rover Flight Software (RFSW), Rover Ground Software (RGSW), and Rover Simulation Software (RSIM). We then discuss key challenges and unique aspects of our approach, such as the lack of Lunar rover analogies, the need to integrate and test large open source software, and the strategies developed to account for use of non-space flight management practices and the impact of the COVID-19 pandemic. We conclude with a summary of our results, including cumulative distribution, nearest neighbors and cluster analysis, as well as heuristics used to confirm the reasonableness of the cost estimate.
A conventional practice for spaceflight projects is to document scenarios in a monolithic Operations Concept document. Such documents can be hundreds of pages long and may require laborious updates. Software development practice utilizes scenarios in the form of smaller, individual use cases, which are often structured and managed using UML. We have developed a process and a web-based scenario tool that utilizes a similar philosophy of smaller, more compact scenarios (but avoids the formality of UML). The need for a scenario process and tool became apparent during the authors' work on a large astrophysics mission. It was noted that every phase of the Mission (e.g., formulation, design, verification and validation, and operations) looked back to scenarios to assess completeness of requirements and design. It was also noted that terminology needed to be clarified and structured to assure communication across all levels of the project. Attempts to manage, communicate, and evolve scenarios at all levels of a project using conventional tools (e.g., Excel) and methods (Scenario Working Group meetings) were not effective given limitations on budget and staffing. The objective of this paper is to document the scenario process and tool created to offer projects a low-cost capability to create, communicate, manage, and evolve scenarios throughout project development. The process and tool have the further benefit of allowing the association of requirements with particular scenarios, establishing and viewing relationships between higher- and lower-level scenarios, and the ability to place all scenarios in a shared context. The resulting structured set of scenarios is widely visible (using a web browser), easily updated, and can be searched according to various criteria including the level (e.g., Project, System, and Team) and Mission Phase. Scenarios are maintained in a web-accessible environment that provides a structured set of scenario fields and allows for maximum visibility across the project. One key aspect is that the tool was built for a scenario process that accounts for stakeholder input, review, comment, and concurrence. By creating well-designed opportunities for stakeholder input and concurrence and by making the scenario content easily accessible to all project personnel, we maximize the opportunities for stakeholders to both understand and agree on the concepts for how their mission is to be carried out.
The R-Matrix code SAMMY is a widely used nuclear data evaluation code focused on the resolved range, which includes corrections for experimental effects. The code is still mostly written in Fortran 77, and uses a memory management system suitable for the time of its initial writing (1984). A modernization effort is under way to bring the code in-line with modern software development practices. A continuous-integration testing framework was added, automating the large existing set of test cases. It is run on every commit. The memory management was updated to current standard practices suitable for modern software analysis tools. The code can be obtained from https://code.ornl.gov/RNSD/SAMMY. The resonance parameters and covariance information are now stored in C++ objects shared by SAMMY and AMPX, the processing code that generates nuclear data libraries for SCALE. This allows for easier maintenance and access to the resonance parameters inside and outside of SAMMY. This feature is already used by accessing and changing parameters in memory in the Bayesian Monte Carlo Evaluation Framework for Cross Sections Nuclear Data and Integral Benchmark Experiments project, Further plans include the switch to the ENDF reading and writing routines in AMPX, as these routines are more robust, easier to maintain, and support more features. Of note here is support for the new GNDS format. Previously it wasn’t easy to share the full covariance matrix for evaluations containing more than one isotope due to limitations on the ENDF format; this is now supported in GNDS. The data are currently available in a binary SAMMY format and can be exported to GNDS to make them more widely available and sharable. The next step will be to use the same resonance processing code at 0K in AMPX and SAMMY as one of the available Reich-Moore R-Matrix formalism. The first step toward this goal is to isolate the reconstruction into a module that takes resonance parameters as its input and does not depend on SAMMY global parameters. This goal has been achieved and it should now be possible to more easily change the resonance formalism and add enhancements as the Phenomenological R-Matrix parameterization of direct, doorway, and compound nuclear reactions discussed elsewhere on this conference. This concerted modernization and enhancement effort provides multiple advantages to the nuclear data community. It will allow parameter optimization using enhanced formalisms, including experimental effects, that better match complex experimental data. Then those evaluated parameters can immediately be passed off to AMPX to be reconstructed with the exact same cross section model and be put into a data library for subsequent testing using SCALE and the Valid Benchmark suite or other suitable benchmark suites.