Related papers: Project For Advancement of Software Usability in M…
Developing software to undertake complex, compute-intensive scientific processes requires a challenging combination of both specialist domain knowledge and software development skills to convert this knowledge into efficient code. As…
After years of using Graphics Processing Units (GPUs) to accelerate scientific applications in fields as varied as tomography, computer vision, climate modeling, digital forensics, geospatial databases, particle physics, radio astronomy,…
Agile development processes and especially Scrum are changing the state of the practice in software development. Many companies in the classical IT sector have adopted them to successfully tackle various challenges from the rapidly changing…
As computer systems become more and more complex, software and tools lag more and more behind. This is especially true for scientific software that often demands high performance, and thus needs to take advantage of parallelisms, memory…
Software is the key crosscutting technology that enables advances in mathematics, computer science, and domain-specific science and engineering to achieve robust simulations and analysis for science, engineering, and other research fields.…
Sustainable software ecosystems are difficult to build, and require concerted effort, community norms and collaborations. In science it is especially important to establish communities in which faculty, staff, students and open-source…
Simulation tools are playing an increasingly important role in materials science and engineering and beyond their well established importance in research and development, these tools have a significant pedagogical potential. We describe a…
We present the ALPS (Algorithms and Libraries for Physics Simulations) project, an international open source software project to develop libraries and application programs for the simulation of strongly correlated quantum lattice models…
Increased demands in the field of scientific computation require that algorithms be more efficiently implemented. Maintaining correctness in addition to efficiency is a challenge that software engineers in the field have to face. In this…
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…
Scientific software applications are increasingly developed by large interdiscplinary teams operating on functional modules organized around a common software framework, which is capable of integrating new functional capabilities without…
Software plays a central role in scientific discovery. Improving how we develop and use software for research can have both broad and deep impacts on a spectrum of challenges and opportunities society faces today. The emergence of Research…
The Simulation Environment for Atomistic and Molecular Modeling (SEAMM) is an open-source software package written in Python that provides a graphical interface for setting up, executing, and analyzing molecular and materials simulations.…
Software is now a vital scientific instrument, providing the tools for data collection and analysis across disciplines from bioinformatics and computational physics, to the humanities. The software used in research is often home-grown and…
We review various changes made in recent years to the software development process of the LAMMPS simulation software package and the software itself. We discuss how those changes have impacted the effort and workflow required to develop and…
This paper is a contribution to the Computational Science & Engineering Software Sustainability and Productivity Challenges (CSESSP Challenges) Workshop (https://www.nitrd.gov/csessp/), sponsored by the Networking and Information Technology…
Quantum ESPRESSO is an integrated suite of open-source computer codes for quantum simulations of materials using state-of-the art electronic-structure techniques, based on density-functional theory, density-functional perturbation theory,…
Context/Background: process and practice adoption is a key element in modern software process improvement initiatives, and many of them fail. Goal: this paper presents a preliminary version of a usability model for software development…
In current electronic structure research endeavors such as warm dense matter or machine learning applications, efficient development necessitates non-monolithic software, providing an extendable and flexible interface. The open-source idea…
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…