AiiDA
Automated Interactive Infrastructure and Database for Computational Science


If you use AiiDA please cite:
AiiDA 1.x
Main paper: S.P. Huber et al., Scientific Data 7, 300 (2020)
AiiDA engine: M. Uhrin et al., Comp. Mat. Sci. 187 (2021)

AiiDA 0.x
First paper, ADES model: G. Pizzi et al. Comp. Mat. Sci. 111, 218-230 (2016) (open access version)

What is AiiDA?

AiiDA is an open-source Python infrastructure to help researchers with automating, managing, persisting, sharing and reproducing the complex workflows associated with modern computational science and all associated data.

 

AiiDA is built to support and streamline the four core pillars of the ADES model: Automation, Data, Environment, and Sharing. Key features include:

  • Workflows: AiiDA allows to build and execute complex, auto-documenting workflows linked to multiple codes on local and remote computers.
  • High-throughput: AiiDA’s event-based workflow engine supports tens of thousands of processes per hour with full check-pointing.
  • Data provenance: AiiDA automatically tracks and records inputs, outputs and metadata of all calculations and workflows in extensive provenance graphs that preserve the full lineage of all data.
  • Advanced queries: AiiDA’s query language enables fast graph queries on millions of nodes.
  • Plugin interface: AiiDA can support via plugins any computational code and data analytics tool, data type, scheduler, connection mode, etc. (see public plugin repository)
  • HPC interface: AiiDA can seamlessly deal with heterogeneous and remote computing resources; it works with many schedulers out of the box (SLURM, PBS Pro, torque, SGE or LSF).
  • Open science: AiiDA allows to export both full databases and selected subsets, to be shared with collaborators or made available and browsable online on the Archive and Explore sections of Materials Cloud.
  • Open source: AiiDA is released under the MIT open-source license.
 

Most recent news

AiiDA documentation available in Chinese

Thanks to tireless volunteer efforts by Jason Yu of South China University of Technology and...
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AiiDA project & Google Season of Docs

The AiiDA project is happy to announce its application to participate in this year's Google...
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One post-doctoral position open at EPFL, Lausanne, Switzerland

An outstanding candidate is sought with a background in the physical sciences (physics, chemistry, or...
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Tutorial on writing reproducible workflows for computational materials science

Coordinates When May 21st, 2019 (9:00) until May 24th, 2019 (13:00) Where EPFL, Lausanne, Switzerland Registration...
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Three open positions (THEOS, EPFL, Switzerland) in computational materials research software engineering

Three positions for research software engineers/computational materials scientists are available in the group of Prof. Nicola...
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