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 features in Nature Reviews Physics “Tools of the Trade”

To mark the release of AiiDA v2.0, it was presented as a "Tool of the...
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AiiDA v2.0.0 released

Dear AiiDA users, We are very happy to announce that today we released the final...
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AiiDA v2.0.0b1 released

We are very happy to announce that today we released the beta version for the...
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Open positions: BIG-MAP and MARVEL Postdocs/Software Engineers

Two open positions for postdocs/software engineers are available at EPFL (Lausanne, Switzerland), under the supervision...
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Wannier 2022 Summer School

The "Wannier 2022 Summer School" will be held at ICTP (Trieste, Italy) from 16 to 20...
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LUMI-C hero run

Last friday night was our hero run on LUMI-C! We had exclusive access to the...
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