Google Summer of Code (GSOC) 2023

[unkcpz]

AiiDA is back on track in Google Summer of Code (GSOC) 2023 as the sub-organization under the NumFocus umbrella!

This thread is for any discussions leading up to GSOC 2023. If you're interested in working on AiiDA as a student, use this thread to say hi and ask any questions you may have.
Have a look at our project ideas for GSOC 2023, and see the NumFOCUS guide for GSOC students.

Just as a reminder, here is an excerpt from the GSOC 2023 timeline:

February 22 - 18:00 UTC

• List of accepted mentoring organizations published

February 22 - March 19

• Potential GSoC contributors discuss application ideas with mentoring organizations

March 20 - 18:00 UTC

• GSoC contributor application period begins

April 4 - 18:00 UTC

• GSoC contributor application deadline

April 27 - 18:00 UTC

• GSoC contributor proposal rankings due from Org Admins

May 4 - 18:00 UTC

• Accepted GSoC contributor projects announced

The GSOC 2023 mentors

[AhmedBasem20]

Hello all 👋
I'm Ahmed, I'm interested in working on AiiDA, especially on the ranking system for aiida registry project.
Also, I'm exploring the aiida-core codebase for the last two weeks. I'm learning a lot from that.

Thank you!

[unkcpz]

Hi Ahmed,
Glad you are interested in this and I see you already got a PR merged, very nice!
We (thanks to @ltalirz who initially bring up the idea) update the details of the "ranking system" task. You may want to have a look again and see if everything is more clear.
Best,
Jason

[AhmedBasem20]

Hi Jason,
Thanks for updating the details. I can see there are some interesting features presented as well, sounds great!
At this time, I'm planning to write an initial GSOC proposal for the ranking system project and also continue contributing to aiida-core.
If I miss something here or if you have additional tips please let me know.

[AhmedBasem20]

Hi, I'm setting up the development environment on my local windows machine.
I used conda virtual environment and installed the required dependencies,
but there are some problems that appear when I try to run or test any file. I searched those errors but I couldn't figure out where is the problem.

For example when running python aiida-core\aiida\cmdline\commands\cmd_node.py

I got the following errors:

Traceback (most recent call last):
  File "D:\aiida-vm\aiida-core\aiida\manage\configuration\config.py", line 91, in from_file
    with open(filepath, 'rb') as handle:
FileNotFoundError: [Errno 2] No such file or directory: 'C:\\Users\\Infotech\\.aiida\\config.json'

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "D:\aiida-core\aiida\cmdline\commands\cmd_node.py", line 17, in <module>
    from aiida.cmdline.commands.cmd_verdi import verdi
  .
  .
  .
  .
  File "D:\aiida-vm\aiida-core\aiida\manage\configuration\config.py", line 544, in _atomic_write
    os.rename(handle.name, self.filepath)
PermissionError: [WinError 32] The process cannot access the file because it is being used by another process: 'C:\\Users\\Infotech\\.aiida\\tmpdwkvt6fk' -> 'C:\\Users\\Infotech\\.aiida\\config.json'

[unkcpz]

Hi @AhmedBasem20, it seems you are using Windows, so you need Windows Subsystem for Linux (WSL) to run AiiDA, please find detail from the documentation https://aiida.readthedocs.io/projects/aiida-core/en/latest/intro/install_system.html#intro-get-started-system-wide-install

[AhmedBasem20]

Hi Jason, Thanks for answering. I'll check the documentation out.

[kunal00000]

Hey Everyone,
I am Kunal, found the projects listed by AiiDA aligned with my technical knowlegde (Project 2 - Ranking system for AiiDA plugin registry).
I would wish to contribute to AiiDA, I am proficient with HTML, CSS, JavaScript, Node js, Express, learning React Js.
what do you say of switching custom-built static HTML website to Next js website. It can help improve the performance and scalability of AiiDA-registry.
Let me know initial steps to contribute.

[ltalirz]

Cheers @kunal00000 !

There are other components in the AiiDA / Materials Cloud ecosystem written (or being written) in React, so for the long term it might be advantageous to stick with this framework unless there are good arguments against it.

So far, the registry web page is rather low-data, i.e. performance and scalability are not a concern. Making it more useful to users, however, is!

There are different aspects to this project (including better data collection from plugins), but a first step could just be to roughly reproduce the functionality of the current web page within React.

The web page is currently built in two steps, as you can see on the continuous integration tests:
https://github.com/aiidateam/aiida-registry/blob/41d56a5467572bdef5b65f8c03b0e28e6eb78199/.github/workflows/ci.yml#L40-L44
First the metadata is fetched into a JSON file,
then the web page is built from that file.

A first step could be to keep the metadata collection step frozen, and to replace the aiida-registry html step with React (keeping in mind that we want the order of plugins to be flexible & may want to introduce search functionality).

[kunal00000]

Sounds Good Leopold,
Can I start making React web page with current functionalities(like prototype) before GSoC contribution period starts or starting proposal would be better?

[unkcpz]

Hi @kunal00000,
thanks a lot for your interest. I'd suggest you take some time to get familiar with the AiiDA ecosystem. As we mentioned on the idea page, to be considered as a GSoC student, we ask you to make a small pull request to aiida-core or the repositories in our organization aiidateam and aiidalab-team - could be a simple bug fix, improving the documentation. We have a list of issues that are "good first" and proper for beginner contributors.
As a mentor, I'd prefer to stick to the timeline and start the official mentoring after the student is selected. If you have any questions, post them here and I am happy to help.

Cheers,
Jason

[ltalirz]

@kunal00000 as you may have noticed, web dev is not our primary skill here - and we are always happy to learn.
After looking a bit into next.js, I understand why you suggested it, and it does look like a perfectly viable solution vs bare react, maybe better.
Happy to discuss should you submit a proposal.

[MikeW1121]

Hello everyone!
My name is Ziming Wang and I found project 1 - Easy Computer/Code setup very interesting and would love to contribute to it over the summer through GSOC. I have experience in Python HTML, and Javascript, and am currently learning more about the Jinja templating engine. I hope to gain experience working on impactful projects and meet more like-minded individuals. I can't wait to start contributing to AiiDA now and throughout the summer.

[unkcpz]

Hi Ziming, Glad you are interested in it. For this task, it is very related to the CLI system of AiiDA where we use click under the hood. There are some issues in aiida-core related to it, you can find from https://github.com/aiidateam/aiida-core/issues?q=is%3Aissue+is%3Aopen+CLI.
Meanwhile, there are two PRs in aiida-code-registry as the proof of concept for this task, you may get some inspiration on how to process it.
Best, Jason

[MikeW1121]

Thank you so much! I will definitely take a look at these resources.

[AhmedBasem20]

Hello @ltalirz,
Regarding the "ranking system" project, could you please elaborate more what is the additional information about calculations, data types and workflows to be extracted besides the entry point name?
Also, what do you think of using external APIs from PyPI or Github to get information about download times and repository stars?
Thanks!

[ltalirz]

As for alternative ranking methods, the first indicator I would suggest to implement is the most recent release.

For this we will need to change the current logic of the registry to commit the JSON file that contains all the collected information to git (this will also have other benefits for collecting statistics of the registry over time).
From looking at the changes of the JSON over time, one can construct this indicator.

Other indicators like the ones you mention may not be available for all plugins, but could still be useful. We're open to creative ideas here

[AhmedBasem20]

Hi Leopold, Sorry for the delay.

You have already done most of the work on this task. As I'm new to docker and CI, I don't really understand what is the problem.
But I find that It's a good opportunity to learn more and give that issue a try.

And of course, Thanks a lot for the explanation!

[AhmedBasem20]

For the ranking method, I got your point of obtaining the recent release and other statistics by looking at changes in the JSON over time, but I am not sure I understand committing the JSON file to git part. should that happen in the CI workflow?

[ltalirz]

but I am not sure I understand committing the JSON file to git part. should that happen in the CI workflow?

Yes, that will happen on CI.

We'll see how to best do this - we could either make sure the JSON file is included in the gh-pages branch that includes the built web application, or (if necessary) we could have a separate branch of the repo that just tracks the progress of the plugins.json file.

[AhmedBasem20]

Alright, I'll keep working on and researching those tasks. Thanks!

[Seavus999]

Dear mentors,

My name is Seavus Fan. I am master student of computer science at Georgia Tech. I saw the information about AiiDa in a gitter room. I am super passionate about web development. Also, I have sufficient time during summer and I would be much obliged that I could have the opportunity to work with experienced mentor from AiiDa throughout the summer.

I have knowledge of python, HTML, CSS, Javascript and RESTful API. However, I am new to open source. I have looked through the three ideas and some resources provided by you in the discussion board, but currently I am not sure which project I am more interested in. I would try to aiida core during the next month.

Thanks very much!

Best wishes,

Yilan

[BAIKANI-ANIL-YADAV]

Hello all,

I'm Anil Yadav, I'm interested in doing the second project called (Ranking system for AiiDA plugin registry) from the given three projects of AiiDA. I love to contribute to AiiDA,Im proficient in required skills for this project. I'm so excited to do this project and I need to know more about this project.

Thanks!

[devanshcache]

Hi everyone,

I hope I am not too late. During my research, I found your organization and the project that I thought would be interesting to me and a good place to start. About me, I am a working professional currently working as a Full Stack Engineer where we are delivering High Accuracy Indoor Positioning system. I have experience with Go, Python, Reactjs, Java, JavaScript, and DevOps tools.

The open-source world is new to me, but I'd love to learn and contribute. I am interested in two projects which are "Easy Computer/Code setup with AiiDA code registry" and "Explore the AiiDA node graph in the browser".

Thank you very much!

[unkcpz]

Hi all,

Thanks a lot to all for saying hi and in particular to those of you who tried making contributions with "good first issues".

The application of proposals for the projects is OPEN today. Please contact me and send me your draft proposal to me directly ([email protected]) if you need any preliminary feedback and discuss more project details.
Note that the deadline for submitting the proposal is 4th April.

Best,
Jason

[lemythe]

hi

[Mahhheshh]

Hello everyone 👋 ,
I’m interested in working on Project 3 - Explore the AiiDA node graph in the browser.
Python and the Rest API are two things I've worked with before, and I'm eager to learn more about AiiDA. Would you kindly elaborate on how AIIDA stores the entities in its database so that they can later be used to create a directed graph?
Thank you!

[ltalirz]

Hey @Mahhheshh , thanks for the interest.

I would suggest to start reading here: https://aiida.readthedocs.io/projects/aiida-core/en/latest/internals/storage/architecture.html

You'll also find documentation about AiiDA's current REST API in the docs.

There is an existing implementation of the graph explorer (still written in AngularJS) https://github.com/materialscloud-org/aiida-explorer
that powers https://www.materialscloud.org/explore/menu

That should be enough to get you started; feel free to reach out to the mentors of the project with questions

[Mahhheshh]

Thanks, @ltalirz for providing the resources. I will check them out.
Could you please tell me which REST API framework will be used for the project?

[ltalirz]

The REST API that currently ships with aiida-core is a somewhat homegrown flask application, using the sqlachemy ORM that is used in AiiDA.

There is a more canonical implementation based on pydantic+fastapi in https://github.com/aiidateam/aiida-restapi ; perhaps the contact persons @unkcpz and @superstar54 for this project could comment on which implementation they are intending to use

[ltalirz]

This is just a reminder that proposal submission will close April 4th.

We expect prospective students to explore the project ideas [1] and come up with a proposal draft independently, but we're always happy to answer specific questions and give you feedback on your proposals.

Thanks to those who already submitted - looking forward to a great GSOC!

[1] By the way, we're always happy to discuss ideas not listed there as well.

[kartikeysaran]

Hi everyone,
I am senior student at University of Delhi. I came across the project Easy Computer/Code setup with AiiDA code registry and found it interesting would love to work on that this summer. :)

[kartikeysaran]

Hi @ltalirz , I hope you're doing well. I would love to get your feedback on my project proposal. Could you please let me know the best way to reach out to you for a review? Thank you for your time!

[unkcpz]

Hi @kartikeysaran, you can share the proposal to my Gmail: jusong.yeu[at]gmail.com
This task was initially brought up by me, I am happy to have a look and give you feedback.

Best,
Jason

[kartikeysaran]

Hi @unkcpz, Thank you so much for offering to review my project proposal. I really appreciate your willingness to take the time to provide feedback and help me improve my work. I will send an email to you :)

[0xt3j4s]

Dear mentors,

I am Tejas Jamdade, a junior pursuing my Bachelor of Technology in Materials Engineering at IIT Jodhpur. I got to know about AiiDA through one of the professors at IIT Jodhpur, Dr Appala Naidu Gandi. I am interested in working with AiiDA, especially on the AiiDA code registry and the overhauling and revamping the AiiDA plugin registry website. I am proficient in python, C, C++, JavaScript, and HTML, and I have some experience in web development and REST API as well. Currently, I am learning React.
Also, I am working on a few issues in the aiida-core repository.

I look forward to working on the exciting project opportunities that AiiDA has to offer.

--
Yours sincerely
Tejas Jamdade
Junior, IIT Jodhpur

[unkcpz]

Dear all,

Kindly remind that the deadline for proposal submission is on Tue, 4th Apr, I guess you can find the precise time and date in your time zone from your student dashboard.
For students who already send us your proposal, we gave the feedback so you can further polish and improve it. Please don't forget (and don't wait until last second) to submit the final version before the deadline 😄

Best wishes!
Jason

[epsilon02fft]

Hi
My name is Nidhi. I am interested in working on Project 1. I would really like to learn and contribute to AiiDA.

Best Regards
Nidhi

[snagar4]

Hi Nidhi,
Probably in the same boat as you right now, I think we're too late since the submission deadline is tomorrow.
You may reach out to me at [email protected] and we can work on some projects. I have been in computational modelling for a while using DFT and MD.
Best,
Sainyam

[ltalirz]

Cheers @snagar4 , thanks for the friendly words and helping make our community more welcoming.
It's much appreciated!

[epsilon02fft]

Hi @snagar4
Thank you so much for your reply. I would really like to work on some projects. I will email you soon and keep contact.

Best,
Nidhi

[ltalirz]

Thank you everyone for your questions, comments, and proposals.
We'll be reviewing the proposals we've received, and by May 4th the winning proposals will be announced.

If you don't make it this year, don't worry - we'll be around for the next GSOC :-)

Best wishes,
Leopold