Search · four archives
Search · four archives
13 papers · ranked by Valyu relevance
Zeyi Zhang, Carlos Mora Perez, Patrick Kwon, Martin Head‐Gordon + 1 more
PARSEC.py is a Python-based real-space Kohn-Sham density functional theory (real-space KS-DFT) framework designed to provide a user- and developer-friendly platform for first-principles electronic-structure simulations. Discretization on real-space grids eliminates basis-set approximations, while enabling systematic…
Maximilian H. Kriebel, Paweł Tecmer, Marta Gałyńska, Aleksandra Leszczyk + 1 more
Coupled-Cluster Implementations: A Comparison Between CPUs and GPUs Authors: Maximilian H. Kriebel, Paweł Tecmer, Marta Gałyńska, Aleksandra Leszczyk, Katharina Boguslawski In this work, we benchmark several Python routines for time and memory requirements to identify the optimal choice of the tensor contraction…
Knut Rand, Ivar Grytten, Milena Pavlovic, Chakravarthi Kanduri + 1 more
Python is a popular and widespread programming language for scientific computing, in large part due to the powerful array programming library NumPy, which makes it easy to write clean, vectorized and efficient code for handling large datasets. A challenge with using array programming for biological data is that the…
Gregor Mönke, Tim Schäfer, Mohsen Parto-Dezfouli, Diljit Singh Kajal + 3 more
We introduce an open-source Python package for the analysis of large-scale electrophysiological data called SyNCoPy, for Systems Neuroscience Computing in Python. The package includes signal processing analyses across time (e.g. time-lock analysis), frequency (e.g. power spectrum), and connectivity (e.g. coherence)…
Gregor Mönke, Tim Schäfer, Mohsen Parto-Dezfouli, Diljit Singh Kajal + 3 more
'Stefan Fürtinger' 'Joscha Tapani Schmiedt' 'Pascal Fries'] We introduce an open-source Python package for the analysis of large-scale electrophysiological data, named SyNCoPy, which stands for Systems Neuroscience Computing in Python. The package includes signal processing analyses across time (e.g., time-lock…
Jan Janssen, Janine George, Julian Geiger, Marnik Bercx + 7 more
Numerous Workflow Management Systems (WfMS) have been developed in the field of computational materials science with different workflow formats, hindering interoperability and reproducibility of workflows in the field. To address this challenge, we introduce here the Python Workflow Definition (PWD) as a workflow…
Chaoming Wang, Sichao He, Shouwei Luo, Yuxiang Huan + 1 more
Artificial intelligence (AI) is revolutionizing scientific research across various disciplines. The foundation of scientific research lies in rigorous scientific computing based on standardized physical units. However, current mainstream high-performance numerical computing libraries for AI generally lack native…
Chaoming Wang, Tianqiu Zhang, Xiaoyu Chen, Sichao He + 4 more
'Si Wu' 'Marcel Stimberg' 'Panayiota Poirazi'] Elucidating the intricate neural mechanisms underlying brain functions requires integrative brain dynamics modeling. To facilitate this process, it is crucial to develop a general-purpose programming framework that allows users to freely define neural models across…
Miranda Mundt, William E. Hart, Emma S. Johnson, Bethany Nicholson + 1 more
'John D. Siirola'] Title: Summary Pyomo is an open-source optimization modeling software that has undergone significant evolution since its inception in 2008. Pyomo has evolved to enhance flexibility, solver integration, and community engagement. Modern collaborative tools for open-source software have facilitated the…
Vladislav Skorpil, Vaclav Oujezsky, Arcangelo Castiglione, Gianni D’Angelo
'Gianni D’Angelo'] This paper presents an implementation of the parallelization of genetic algorithms. Three models of parallelized genetic algorithms are presented, namely the Master-Slave genetic algorithm, the Coarse-Grained genetic algorithm, and the Fine-Grained genetic algorithm. Furthermore, these models are…
James B. Aimone, Omar Awile, Markus Diesmann, James C. Knight + 2 more
At the turn of the millennium the computational neuroscience community realized that neuroscience was in a software crisis: software development was no longer progressing as expected and reproducibility declined. The International Neuroinformatics Coordinating Facility (INCF) was inaugurated in 2007 as an initiative to…
Jeremy Li, Alex Rubinsteyn, Sergey Feldman, Timothy O’Donnell + 18 more
Scientific computing has become a central component of modern scientific discovery. Yet many computational tools are developed by small, specialized teams under incentives that encourage the release of rapidly prototyped tooling without commensurate attention to engineering concerns, including performance and…
David S. Cerutti, Rafal Wiewiora, Simon Boothroyd, Woody Sherman
The Structure and TOpology Replica Molecular Mechanics (STORMM) code is a next-generation molecular simulation engine and associated libraries optimized for performance on fast, multicore central processor units (CPUs) and graphics processing units (GPUs) with independent memory and tens of thousands of threads. STORMM…