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Science reproducibility is a cornerstone feature in scientific workflows. In most cases, this has been implemented as a way to exactly reproduce the computational steps taken to reach the final results. While these steps are often…
The ability to verify research results and to experiment with methodologies are core tenets of science. As research results are increasingly the outcome of computational processes, software plays a central role. GNU Guix is a software…
Support teams of high-performance computing (HPC) systems often find themselves between a rock and a hard place: on one hand, they understandably administrate these large systems in a conservative way, but on the other hand, they try to…
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increase in the number and robustness of available simulation…
In a new effort to make our research transparent and reproducible by others, we developed a workflow to run and share computational studies on the public cloud Microsoft Azure. It uses Docker containers to create an image of the application…
Scientists rely on simulations to study natural phenomena. Trusting the simulation results is vital to develop sciences in any field. One approach to build trust is to ensure the reproducibility and traceability of the simulations through…
Deploying complex, distributed scientific workflows across diverse HPC sites is often hindered by site-specific dependencies and complex build environments. This paper investigates the design and performance of portable HPC container images…
Containers as the unit of application delivery are the 'next big thing' in the software development world. They enable developers to create an executable image containing an application bundled with all its dependencies which a user can run…
Recent developments in the commercial open source community have catalysed the use of Linux containers for scalable deployment of web-based applications to the cloud. Scientific software can be containerized with dependencies, configuration…
The drive for reproducibility in the computational sciences has provoked discussion and effort across a broad range of perspectives: technological, legislative/policy, education, and publishing. Discussion on these topics is not new, but…
Container technologies such as Docker have become a crucial component of many software industry practices especially those pertaining to reproducibility and portability. The containerization philosophy has influenced the scientific…
The increasing availability of cloud computing services for science has changed the way scientific code can be developed, deployed, and run. Many modern scientific workflows are capable of running on cloud computing resources. Consequently,…
We present the material and resources developed for training physicists on containerization technologies enabled by Apptainer. In the context of analysis preservation using Apptainer's capabilities, we have developed examples that execute…
We propose an approach for improved reproducibility that includes capturing and relating provenance characteristics and performance metrics, in a hybrid queriable system, the ProvEn server. The system capabilities are illustrated on two use…
Containers offer an array of advantages that benefit research reproducibility and portability across groups and systems. As container tools mature, container security improves, and High-performance computing (HPC) and cloud system tools…
In recent years, the research community has raised serious questions about the reproducibility of scientific work. In particular, since many studies include some kind of computing work, reproducibility is also a technological challenge, not…
Modern science clearly demands for a higher level of reproducibility and collaboration. To make research fully reproducible one has to take care of several aspects: research protocol description, data access, environment preservation,…
The "IMP Science Gateway Portal" (http://scigate.imp.kiev.ua) for complex workflow management and integration of distributed computing resources (like clusters, service grids, desktop grids, clouds) is presented. It is created on the basis…
Containers are an emerging technology that hold promise for improving productivity and code portability in scientific computing. We examine Linux container technology for the distribution of a non-trivial scientific computing software stack…
The reproducibility of software environments is a critical concern in modern software engineering, with ramifications ranging from the effectiveness of collaboration workflows to software supply chain security and scientific…