AiiDA 1.0, a scalable computational infrastructure for automated reproducible workflows and data provenance

The ever-growing availability of computing power and the sustained development of advanced computational methods have contributed much to recent scientific progress. These developments present new challenges driven by the sheer amount of calculations and data to manage. Next-generation exascale supe...

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發表在:Sci Data
Main Authors: Huber, Sebastiaan P., Zoupanos, Spyros, Uhrin, Martin, Talirz, Leopold, Kahle, Leonid, Häuselmann, Rico, Gresch, Dominik, Müller, Tiziano, Yakutovich, Aliaksandr V., Andersen, Casper W., Ramirez, Francisco F., Adorf, Carl S., Gargiulo, Fernando, Kumbhar, Snehal, Passaro, Elsa, Johnston, Conrad, Merkys, Andrius, Cepellotti, Andrea, Mounet, Nicolas, Marzari, Nicola, Kozinsky, Boris, Pizzi, Giovanni
格式: Artigo
語言:Inglês
出版: Nature Publishing Group UK 2020
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在線閱讀:https://ncbi.nlm.nih.gov/pmc/articles/PMC7479590/
https://ncbi.nlm.nih.gov/pubmed/32901044
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1038/s41597-020-00638-4
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