Related papers: A Python workflow definition for computational mat…
The workflow is a general notion representing the automated processes along with the flow of data. The automation ensures the processes being executed in the order. Therefore, this feature attracts users from various background to build the…
Workflows are prevalent in today's computing infrastructures. The workflow model support various different domains, from machine learning to finance and from astronomy to chemistry. Different Quality-of-Service (QoS) requirements and other…
Product Data Management (PDM) aims to provide 'Systems' contributing in industries by electronically maintaining organizational data, improving data repository system, facilitating with easy access to CAD and providing additional…
To execute scientific computing programs such as deep learning at high speed, GPU acceleration is a powerful option. With the recent advancements in web technologies, interfaces like WebGL and WebGPU, which utilize GPUs on the client side…
The Information Processing Factory (IPF) project has recently introduced the abstraction of complex architectures as self-aware information processing factories. These factories consist of a set of highly configurable resources, e.g.,…
One of the foundations of science is that researchers must publish the methodology used to achieve their results so that others can attempt to reproduce them. This has the added benefit of allowing methods to be adopted and adapted for…
The growing complexity and scale of scientific workflows in high performance computing (HPC) environments have led to significant challenges in managing energy consumption without compromising computational performance. Traditional…
exa-AMD is a Python-based application designed to accelerate the discovery and design of functional materials by integrating AI/ML tools, materials databases, and quantum mechanical calculations into scalable, high-performance workflows.…
The role of scalable high-performance workflows and flexible workflow management systems that can support multiple simulations will continue to increase in importance. For example, with the end of Dennard scaling, there is a need to…
A computing solution combining the GNU Guix functional package manager with the Apptainer container system is presented. This approach provides fully declarative and reproducible software environments suitable for computational materials…
The intelligent Distributed Dispatch and Scheduling (iDDS) service is a versatile workflow orchestration system designed for large-scale, distributed scientific computing. iDDS extends traditional workload and data management by integrating…
The current landscape of scientific research is widely based on modeling and simulation, typically with complexity in the simulation's flow of execution and parameterization properties. Execution flows are not necessarily straightforward…
Since their recent introduction, process trees have been frequently used as a process modeling formalism in many process mining algorithms. A process tree is a tree-based model of a process, in which internal vertices represent behavioral…
Despite much progress, developing a pervasive computing application remains a challenge because of a lack of conceptual frameworks and supporting tools. This challenge involves coping with heterogeneous devices, overcoming the intricacies…
FluidDyn is a project to foster open-science and open-source in the fluid dynamics community. It is thought of as a research project to channel open-source dynamics, methods and tools to do science. We propose a set of Python packages…
Scientific data across physics, materials science, and materials engineering often lacks adherence to FAIR principles (Barker et al., 2022; Jacobsen et al., 2020; M. D. Wilkinson et al., 2016; S. R. Wilkinson et al., 2025) due to…
pPython seeks to provide a parallel capability that provides good speed-up without sacrificing the ease of programming in Python by implementing partitioned global array semantics (PGAS) on top of a simple file-based messaging library…
Despite decades of engineering and scientific research efforts, separation of concerns in software development remains not fully achieved. The challenge has been to avoid the crosscutting of concerns phenomenon, which has no apparent…
The study of complex many-body systems via analysis of the trajectories of the units that dynamically move and interact within them is a non-trivial task. The workflow for extracting meaningful information from the raw trajectory data is…
PYSCF is a Python-based general-purpose electronic structure platform that both supports first-principles simulations of molecules and solids, as well as accelerates the development of new methodology and complex computational workflows.…