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GSoC 2023 Projects

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Jusong Yu edited this page Jan 21, 2023 · 25 revisions

Getting started with AiiDA

AiiDA is a python framework for managing computational science workflows, with roots in computational materials science. It helps researchers manage large numbers of simulations (1k, 10k, 100k, ...) and complex workflows involving multiple executables. At the same time, it records the provenance of the entire simulation pipeline with the aim to make it fully reproducible.

AiiDA is used in research projects at universities, research institutes and companies (see SciPy 2020 talk, publications, and testimonials).

To be considered as a GSoC student, we ask you to make a small pull request to aiida-core - could be a simple bug fix, improving the documentation, etc. See e.g. GitHub issues by-label

Why work on AiiDA?

  • Help accelerate the transition to open (computational) science
  • Help fix the reproducibility crisis. Computational science is a good place to start.
  • Work with a team of computational scientists (mostly physics backgrounds) who are passionate about both science and coding.
    We have an active Slack workspace & biweekly developer meetings.

A background in materials science is not needed, but a basic interest in materials science topics will make things easier for you.

Project 1 - Training model to generate querybuilder from natural language

Level: advance

Expected outcomes

At the end of the project, we expect to have a lightweight tool that can run locally to generate querybuilder from the sentence input from the user. It should be a python tool that can be an option to install and integrate with AiiDA, which can be called by verdi command to generate querybuilder.

Skills

We expect you to be familiar with object-oriented programming in python. You need to have experience in natural language processing and know how to train a model from scratch.

Project N - Your Idea Here

If you're already familiar with AiiDA and have your own idea on how to improve it, we're happy to consider it (you may also want to check the development roadmap for further interesting project ideas). (make roadmap well maintained and public) In this case, please think about the steps you would take to attack the problem and contact us in advance so that we can draw up a rough work plan.

Mentorship

The mentors for GSOC 2023 are

Please use the GSOC 2023 discussion thread to say hi and ask any questions you may have.

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