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Interactive comparison of the same quantum espresso workflow implemented in Aiida, jobflow, pyiron and simstack.

Home Page: https://materialdigital.github.io/ADIS2023/

Python 2.17% Jupyter Notebook 97.83%

adis2023's Introduction

ADIS 2023

As part of the Ab initio Description of Iron and Steel (ADIS2023): Digitalization and Workflows workshop the developers of the workflow frameworks Aiida, jobflow, pyiron and simstack met and discussded their frameworks. During these discussions it became clear that while the naming and the extend of the implementation of certain components differ, there were also large number of similarities. To enable a more direct comparison of the different frameworks, the same workflow was implemented in all four workflow frameworks. These implementations are shared in this repository and are rendered as a jupyter book website. The examples can even be executed directly in the web browser using mybinder.

adis2023's People

Contributors

jan-janssen avatar mbercx avatar jageo avatar schaarj avatar samwaseda avatar

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