Related papers: Reproducible container solutions for codes and wor…
Science has a data management problem, as well as a project management problem. While industrial-grade data science teams have embraced the agile mindset, and adopted or created all kind of tools to create reproducible workflows,…
The conventional model of resource allocation in HPC systems is static. Thus, a job cannot leverage newly available resources in the system or release underutilized resources during the execution. In this paper, we present Kub, a…
Configuring a storage system to better serve an application is a challenging task complicated by a multidimensional, discrete configuration space and the high cost of space exploration (e.g., by running the application with different…
The convergence of IoT, Edge, Cloud, and HPC technologies creates a compute continuum that merges cloud scalability and flexibility with HPC's computational power and specialized optimizations. However, integrating cloud and HPC resources…
The pursuit of scientific knowledge strongly depends on the ability to reproduce and validate research results. It is a well-known fact that the scientific community faces challenges related to transparency, reliability, and the…
As part of Mathematical Research Data Initiative (MaRDI), we have developed a way to preserve a software package into an easy to deploy and use sandbox environment we call a "runtime", via a program we developed called MaPS : MaRDI…
Enterprise IT is currently facing the challenge of coordinating the management of complex, multi-component applications across heterogeneous cloud platforms. Containers and container orchestrators provide a valuable solution to deploy…
The recent advent of autonomous laboratories, coupled with algorithms for high-throughput screening and active learning, promises to accelerate materials discovery and innovation. As these autonomous systems grow in complexity, the demand…
The GW approximation represents the state-of-the-art ab-initio method for computing excited-state properties. Its execution requires control over a larger number of (often interdependent) parameters, and therefore its application in…
Load balancing has been a fundamental building block of cloud and, more recently, edge computing environments. At the same time, in edge computing environments, prior research has highlighted that applications operate on similar…
Near-term quantum workloads are shaped by coupled compilation and execution choices: qubit layout, routing, basis translation, gate suppression, measurement mitigation, shot budget, and artifact reproducibility. This paper analyzes…
Cloud-native is an approach to building and running scalable applications in modern cloud infrastructures, with the Kubernetes container orchestration platform being often considered as a fundamental cloud-native building block. In this…
Quantum-chemical subsystem and embedding methods require complex workflows that may involve multiple quantum-chemical program packages. Moreover, such workflows require the exchange of voluminous data that goes beyond simple quantities such…
Research software is an integral part of most research today and it is widely accepted that research software artifacts should be accessible and reproducible. However, the sustainable archival of research software artifacts is an ongoing…
GitHub natively supports workflow automation through GitHub Actions. Yet, workflow maintenance is often considered a burden for software developers, who frequently face difficulties in writing, testing, debugging, and maintaining workflows.…
The adoption of heterogeneous computing systems based on diverse architectures to achieve exascale computing power has worsened the performance portability problem of scientific applications that were designed to run on these platforms. To…
We present a solution for research data version control and machine-actionable reproducibility of data processing for High Performance Computing (HPC) environments and the SLURM batch scheduler. Both aspects are important for research data…
The installation of quantum chemistry software packages is commonly done manually and can be a time-consuming and complicated process. An update of the underlying Linux system requires a reinstallation in many cases and can quietly break…
Basilisk is an open-source astrodynamics simulation framework widely used for spacecraft guidance, navigation, and control (GN&C) research and development. Despite its flexibility and computational capabilities, configuring Basilisk…
The reproduction and replication of novel results has become a major issue for a number of scientific disciplines. In computer science and related computational disciplines such as systems biology, the issues closely revolve around the…