# AiiDA Team Meeting 2021-06-02

###### tags: `team meetings`
###### time: 10am CET

[TOC]

### Present

* Francisco (may be 15min late and need to leave 15 min early, sorry!)
* Seb
* Giovanni
* Sasha
* Marnik
* Louis
* Leopold
* Simon
* Chris

### Catch-up round

*Max. 3 minutes each*

Chris:
* REST API and React app
* Try it out! https://chrisjsewell.github.io/react-aiida-app
* Feedback: https://github.com/chrisjsewell/react-aiida-app/discussions/18
* Rewriting REST module: https://github.com/ltalirz/aiida-restapi
* Parity with current module, then it will be deleted!
* aiida-quantumespresso plugin
* Going to work on finalising archive in next week and tutorial stuff

Francisco:
* I have submitted the fix requested ([PR#4967](https://github.com/aiidateam/aiida-core/pull/4967)) for the issue requested last time ([issue#4752](https://github.com/aiidateam/aiida-core/issues/4752)). I requested some feedback regarding testing abstract classes, but I got some opinions regarding the fix itself (Not complaining 😅, just that it was not me who proposed the solution, I just implemented it, so maybe **@Giovanni** could reply that part?).
* Dominik is waiting for a final review from someone familiar with SGE scheduler to merge his [PR#4707](https://github.com/aiidateam/aiida-core/pull/4707). He asked **@Giovanni** because he did a first pass, but maybe someone else is familiar with the scheduler? He only wants to verify his work hypothesis.
* I uploaded a draft for the new repo maintenance CLI ([PR#4965](https://github.com/aiidateam/aiida-core/pull/4965)) but I still need to finish gathering some performance data for the heuristics so you don't need to check this yet.
* We are currently at 44 (!) PRs on the queue. I am aware and will try to address this as soon as possible.

Marnik

**Note: I'll be on holiday 14-18 June**

* MaX QE school tutorial:
* All went well! Thanks again to Francisco, Flaviano and Chris for helping out.
* Had to make some changes to terraform setup, will open PR soon.
* July virtual tutorial:
* Tasks can be found [here](https://drive.google.com/drive/u/1/folders/1UB5nYB-DmRbhuP-KBRjIo2g-PcLORe5I) (WIP).
* **Main TODO:** Check [hands-on distribution](https://docs.google.com/document/d/14-Hn4huBFxHjsKfO1VUr4ogEtLWMikuPkOmqbLvwpME/edit#). Largely the same as last year, but I replaced Seb and Vino (Flaviano) took my sessions. **Please check and confirm that you can do the sessions for the hands-on that you've been assigned to chair**.
* Hands-on content:
* Restructuring of material, see explanation in [#326](https://github.com/aiidateam/aiida-tutorials/pull/326).
* **Important:** The material has been converted into [MyST markdown](https://myst-parser.readthedocs.io/en/latest/).
* See [project for working on the tutorial](https://github.com/aiidateam/aiida-tutorials/projects/2). Will add issues for each module and assign them to the chairs of each hands-on. Once you have been assigned an issue, you can start working on it. I'll also put some more info/suggestions in the issue.
* First we'll review the material, and make sure that each module is more or less self-contained and teaches everything we want it to. **Please make some time available in your schedule to work on this.** Just fixing the content is the bare minimum, but try to also see if you can improve the material.
* **Please also fill in [the doodle for the coding days](https://doodle.com/poll/ngwc6me3f93hizrr) next week, if you haven't already.** Again, if you have updated your section by this time *with a merged PR*, no need to attend. **All changes should be made by opening a PR into the `tutorial-2021-intro-week` branch.**
* Testing will happen two weeks before tutorial, so we still have some time to fix issues.
* JupyterHub kubernetes setup + AiiDAlab docker stack. Small document for discussing these can be found [here](https://docs.google.com/document/d/12zTNcZQV1F3vqIsHfHrttHXLXzAHBDUi1DnY-ph9DuU/edit). **Any changes that are needed for your hands-on should be added here, so Sasha and Simon are aware and can act on this.** We need to have a deployment ready for the testing.
* Louis is currently not assigned to sessions yet, but has agreed to proofread the entire tutorial and give comments. I think it will be very valuable to have a novice user's perspective!

Sebastiaan
* **PR** *[merged]*: Config: write config to disk at end of delete_profile [[#4934]](https://github.com/aiidateam/aiida-core/pull/4934)
* **PR** *[merged]*: Refactor: migrate tests/manage/configuration/test_config to pytest [[#4934]](https://github.com/aiidateam/aiida-core/pull/4934)
* **PR** *[merged]*: CLI: fix broken autocomplete for verdi computer [[#4962]](https://github.com/aiidateam/aiida-core/pull/4962)
* Louis Ponet reported a problem with migrating his database to the latest `develop` branch. The command seems to hang and there is no output whatsoever. He says he is using the Django backend and since there is no output, that means the first migration is not even running. Trying to figure out what database version he currently has. Don't really have an idea yet where the problem could be.

Simon:
* Was on vacation.

Leopold:
* Started working with Ninad and Chris on the REST API.
* Considering two approaches to authentication/authorization: static API (simpler) token vs OAuth-like (more flexible; allows e.g. to register with external identity provider)
* Question for those in MarketPlace/BIG-MAP/<web platform that integrates AiiDA>: Imagine we have the REST API implemented that provides full-blown access to AiiDA.
How do you imagine authentication to work?
* We'll need to decide where to store the password/token (config file, new database table)
* Removal of reentry: importlib.metadata is part of the Python standard library with python 3.8 and has become even faster than the `importlib-metadata` backport package. Additional tests in [issue](https://github.com/aiidateam/aiida-core/issues/3458); from my side I'm ready to replace it ([PR](https://github.com/aiidateam/aiida-core/pull/4960))
* Now at 43 open PRs... I think we need to tackle this
I'll try to take care of moving forward #4960, #4951, #4902, #4781, #4663

Giovanni:

* POST requests to AiiDA-REST on AiiDAlab: resurrect the jhproxy extension I wrote (and apply to kubernetes as well?)
* Are the new group types in the export file? E.g., is it possible to import a "new-style" pseudopotential format? Is it better to wait for the new archive format, or we should have a patch 1.6.x? (important e.g. to be able to import SSSP from an archive)
* Will be discussing with Sudarshan on aiida-ase tomorrow
* AiiDA-common-workflows part 2 (extension to more properties and more extensive validation of the protocols): will start the work in ~2 weeks, if you see a role for yourself please let me know
* Will be discussing in ~2 weeks with the WIEN2K developers to see if there is a student willing to implement a plugin (and then workflows, for the common-workflow project). Emanuele Bosoni willing to help; we also offered the potential student (we don't know if one exists yet) a visit to Lausanne after the summer (and mentioned the tutorial -> so good to keep a few spots open).
* Will try to look into the issues mentioned by Francisco today
* LUMI: new supercomputer in Finland (in collaboration with CSCS). We'll have early access to test it (and demonstrate scalability of AiiDA there). Marnik called for a meeting (tomorrow) among the people who will be involved in the runs, but might require some prioritization to fix bottlenecks (Francisco, Chris, others, ...). Some are easy, some might require improvements in AiiDA itself, in any case we might need some workarounds by late August. E.g. Austin had issues when running a lot of dos.x calculations and realised that the amount of IO (combined between AiiDA QE restarts and QE itself) was huge (Walltime/CPU time was ~10!). Using symlinks instead of copying for dos.x already might help.

Sasha:
* No AiiDA-related work last two weeks.

Louis:
* PR with possible example of what to print. [[#4966]](https://github.com/aiidateam/aiida-core/pull/4966)

### Specific Agenda Items

* If any: comments on July virtual tutorial.