GSoC 2023 Projects
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.
- 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.
Level: advanced
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.
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.
We expect a new AiiDA plugin registry where the information of plugins is not pulled from each plugin but pushed from every plugin by GitHub actions in every plugin. The order shown on the page is not in the alphabet but in the usefulness of the plugin which can be how many stars or ranking by the number of other tools use it.
We expect you to be familiar with programming in python and know how GitHub action works.
Some familiarity with flask will be beneficial.
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.
The mentors for GSOC 2023 are
- Jusong Yu @unkcpz
Please use the GSOC 2023 discussion thread to say hi and ask any questions you may have.