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AiiDA: an automated interactive infrastructure and database for computational science

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Automated Interactive Infrastructure and Database for Computational Science

AiiDA ( is a workflow manager for computational science with a strong focus on provenance, performance and extensibility.


The aiida package is an alias for the aiida-core package, which contains the actual implementation.

Please see the aiida-core repository for any further information on AiiDA.


This work is supported by the MARVEL National Centre for Competency in Research funded by the Swiss National Science Foundation, as well as by the MaX European Centre of Excellence funded by the Horizon 2020 EINFRA-5 program, Grant No. 676598.


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