Treffer: Study Findings on Software Are Outlined in Reports from University of Nottingham (Crossflow: A Python Library for Computational Chemistry Workflows).

The article focuses on the development of Crossflow, a Python library designed to enhance computational chemistry workflows by integrating various command line-driven tools. Researchers from the University of Nottingham highlight that, while many computational workflow systems have been adopted in fields like bioinformatics and machine learning, areas such as biomolecular simulation and materials modeling have seen limited uptake despite their potential benefits. Crossflow utilizes Dask.distributed to enable efficient execution of workflows across diverse platforms, including lab clusters and cloud facilities. The article illustrates Crossflow's capabilities through three specific workflows related to kinetic parameters, Hamiltonian replica exchange, and inverse screening tasks. [Extracted from the article]

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