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High-throughput workflows with ASR and MyQueue

High-throughput workflows with ASR and MyQueue

New developments initiated at the NOMAD workshop on High-throughput workflows

The Atomic Simulation Recipes (ASR) is an open source Python framework for working with atomistic materials simulations in an efficient and sustainable way that is ideally suited for high-throughput computations. ASR contains a library of recipes, or high-level functions, that define specific atomistic simulations tasks using the Atomic Simulation Environment (ASE). The recipes can be combined into workflows that perform complex simulation tasks while keeping track of relevant metadata to ensure documentation and reproducibility of the data. The ASR also contains functionality for collecting the resulting data into databases and presenting them in a browser. 

published on 28.03.2022
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