AiiDA
Automated Interactive Infrastructure and Database for Computational Science

AiiDA is a flexible and scalable informatics' infrastructure to manage, preserve, and disseminate the simulations, data, and workflows of modern-day computational science. Able to store the full provenance of each object, and based on a tailored database built for efficient data mining of heterogeneous results, AiiDA gives the user the ability to interact seamlessly with any number of remote HPC resources and codes, thanks to its flexible plugin interface and workflow engine for the automation of complex sequences of simulations.

Journal ref: G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, and B. Kozinsky, AiiDA: automated interactive infrastructure and database for computational science, Comp. Mat. Sci. 111, 218-230 (2016)

Open access link: arXiv:1504.0116

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Tutorial on writing reproducible workflows for computational materials science

👤 🕔 January 21, 2019 Comments Off on 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 On the tutorial web site

About

This 3.5-day tutorial is designed to get Master students, PhD students and Postdocs from the field of computational materials science started with writing reproducible workflows. Participants will be introduced to the state of the art in workflow management and high-throughput computations by experts in the field, and gain in-depth hands-on experience using a tool that they can directly apply to their own research.

Our tool of choice is the AiiDA framework for workflow management and provenance tracking, which is backed by a significant community of users and developers, and has interfaces to more than 20 materials science codes (see plugin registry), including to the ab initio codes Quantum ESPRESSO, VASP, cp2k, Castep, Siesta, Fleur, Crystal, NWChem, Wannier90, and Yambo. AiiDA’s permissive open source license (MIT) enables participants to use it both in academic and commercial settings. By virtue of its general design and flexible plugin system, AiiDA is easily extended to new codes and new use cases.

  • The first day will serve as an introduction to AiiDA for novices,  and is designed to be skipped by participants with previous AiiDA experience (as determined by an online questionnaire during registration).
    In order to avoid losing time on installation issues, participants will have the option to connect to virtual machines preconfigured with AiiDA (or to come with AiiDA already installed on their laptop).
  • The remaining 2.5 days will include the highlight talks by the invited speakers as well as in-depth tutorials on writing AiiDA workflows, given by the organizers and six core developers of AiiDA. An online questionnaire will determine the ab initio codes used by participants, and we aim to cover 3 popular codes with explicit examples.
    On the third day, participants will have the choice to either explore advanced aspects of workflow management or to focus on designing a new AiiDA plugin.

For more information, please head over to the tutorial web site.

Funding

We are very grateful to our sponsors for helping to make this event possible: