Related papers: Improving Interoperability in Scientific Computing…

With the increasing amount of data and use of computation in science, software has become an important component in many different domains. Computing is now being used more often and in more aspects of scientific work including data…

The large variety of production implementations of the message passing interface (MPI) each provide unique and varying underlying algorithms. Each emerging supercomputer supports one or a small number of system MPI installations, tuned for…

We introduce OpenRAND, a C++17 library aimed at facilitating reproducible scientific research through the generation of statistically robust and yet replicable random numbers. OpenRAND accommodates single and multi-threaded applications on…

In this paper, we address the problem of designing a distributed application meant to run both classical and asynchronous iterations. MPI libraries are very popular and widely used in the scientific community, however asynchronous iterative…

The COmputational MODule Integrator (COMODI) is an initiative aiming at a component based framework, component developer tool and component repository for scientific computing. We identify the main ingredients to a solution that would be…

Interoperability is the ability of a programming language to work with systems based on different languages and paradigms. These days, many widely used high-level language impementations provide access to external functionalities. In this…

MPI is the most widely used interface for high-performance computing (HPC) workloads. Its success lies in its embrace of libraries and ability to evolve while maintaining backward compatibility for older codes, enabling them to run on new…

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…

This paper aims to create a transition path from file-based IO to streaming-based workflows for scientific applications in an HPC environment. By using the openPMP-api, traditional workflows limited by filesystem bottlenecks can be overcome…

Message Passing Interface (MPI) plays a crucial role in distributed memory parallelization across multiple nodes. However, parallelizing MPI code manually, and specifically, performing domain decomposition, is a challenging, error-prone…

The MPI standard has long included one-sided communication abstractions through the MPI Remote Memory Access (RMA) interface. Unfortunately, the MPI RMA chapter in the 4.0 version of the MPI standard still contains both well-known and…

Mayavi is an open-source, general-purpose, 3D scientific visualization package. It seeks to provide easy and interactive tools for data visualization that fit with the scientific user's workflow. For this purpose, Mayavi provides several…

Despite progress in the development of standards for describing and exchanging scientific information, the lack of easy-to-use standards for mapping between different representations of the same or similar objects in different databases…

Software interfaces today generally fall at either end of a spectrum. On one end are programmable systems, which allow expert users (i.e. programmers) to write software artifacts that describe complex abstractions, but programs are…

Research software plays a crucial role in advancing scientific knowledge, but ensuring its sustainability, maintainability, and long-term viability is an ongoing challenge. To address these concerns, the Sustainable Research Software…

We describe MGARD, a software providing MultiGrid Adaptive Reduction for floating-point scientific data on structured and unstructured grids. With exceptional data compression capability and precise error control, MGARD addresses a wide…

A Materials Project based open-source Python tool, MPInterfaces, has been developed to automate the high-throughput computational screening and study of interfacial systems. The framework encompasses creation and manipulation of interface…

The computer programs most users interact with daily are driven by a graphical user interface (GUI). However, many scientific applications are used with a command line interface (CLI) for the ease of development and increased flexibility…

We discuss here our vision for an Open-Science platform for computational Materials Science. Such a platform needs to rely on three pillars, consisting of 1) open data generation tools (including the simulation codes, the scientific…

The FAIR (Findable, Accessible, Interoperable, and Reusable) data principles [1] promote the interoperability of scientific data by encouraging the use of persistent identifiers, standardized vocabularies, and formal metadata structures.…