---
# System prepended metadata

title: AiiDAlab Meeting Notes 2024-07-04
tags: [Meeting]

---

# AiiDAlab Meeting Notes 2024-07-04

###### tags: `Meeting`

:::info
- **Location:** https://psich.zoom.us/j/69116696576 *(Please request password on slack)*
- **Date:** 4th July, 2024 14h (CET)
- **Agenda**

- [25 min] Go through 
    - [Urgents of Roadmap](https://github.com/orgs/aiidalab/projects/15/views/2) (click me)
    - [priority panel of Roadmap](https://github.com/orgs/aiidalab/projects/15) (click me)

- [5 min] Prepare session: go to ["hackmd notes"](https://hackmd.io/team/aiidalab?nav=overview) (click me) for general issues to discuss.
    
- [~30 min] Hackmd session: The catch up round for everyone and bring general topics about AiiDAlab. Buffer for discussion: Continue of hackmd session if not finished and focus on one or two general discussion. 
    - main purpose is to make sure all participants speak and give update.
    
- **Participants:**
    Before the meeting, the host should check and update the list below.
    
    - Jason [PSI] (jy)
    - Edan [PSI] (eb)
    - Sasha [Empa] (ay)
    - Xing [PSI] (xw)
    - Giovanni [PSI] (gp)
    - Marnik [PSI] (mb)
    - Carlo [Empa] (cp)
    - Daniel [ISPG] (dh)
    - Andres [Empa] (ao)
    - Miki [PSI] (mib)
    
- **Host:** jy


:::


[TOC]

### Catch-up round

*Max. 3 minutes each*

Jason:
 * Demo server progresses
     * Hyperqueue as scheduler (final decisions): 
         * +0.5 CPU for system/jupyter processes
         * Not doing over-subscribing. Just start 1 HQ worker with N = number of physical int(CPU) allocated to user pod. 
         * (?) The new computer called `localhost-hq` is created with new scheduler. If we based on the `full-stack` image, it will coexist with `localhost` which uses `direct` scheduler. Any objection I replace it in `full-stack`? @Daniel 
         * `aiida-hyperequeue` use `num_cpus` and `memory_mb` for resources setting of job, which not compatible with what is currently hardcoded in resource setting. The `num_mpiprocs_per_machine` for slurm is considered only at the moment. We can 1. (quick but temporary solution) if..else set for resource everywhere in QeApp. 2. (temporary) Make hyperqueue understand `num_mpiprocs_per_machine` and set `num_machine` to `1` by default, but memory is a problem, since it will use all if not set 3. (ideal but require change to aiida-core) having a generic interface that can default set for all kinds of schedulers which minimal input.
     * Quick start up image (xing):
         * k8s in Azure works!
         * (?) [SSH key security issue](https://github.com/aiidalab/aiidalab-qe/pull/740#discussion_r1662271859), pointed by Daniel.
         * (TODO) Push to ghcr.io so it can compile and tesded.
     * Edan also has progress on the instruction etc, and Sasha has progress on understanding the autoscaling. We now can start to put everything together. @Giovanni @Carlo let's find a time after you back from holiday? 
     * For tutorial needed by Xing and Julian in US (when??) let's try demo server? Azure terraform is outdated (which I think it is the best fit for the tutorial use cases) but I don't have time to update it.
     [XW]: August 13th-15th. We are not sure how many users yet, will discuss with Julian.
 * Start experimenting on Solara for SSSP app a bit, very powerful and will report back soon.

Miki
* [PR](https://github.com/aiidalab/aiidalab-docker-stack/pull/476) in *aiidalab-docker-stack* on updating *before_notebook* scripts to solve some issues in restarting the AiiDAlab container in arm64 (deleting stale PID files and trying to gzip already existing files)
* [PR](https://github.com/aiidalab/aiidalab-qe/pull/755) in *aiidalab-qe* on allowing post install scripts also for QE app plugins (e.g. aiidalab-qe-vibroscopy) and automatically trigger them. 
* Release 1.0.0 of aiidalab-qe-vibroscopy plugin will happen by the end of the week (see [PR](https://github.com/mikibonacci/aiidalab-qe-vibroscopy/pull/75)) - mainly: cmd line to install automatically *phonopy@localhost* (triggered during the installation of the plugin from the QE app plugins page)
* contributing to *aiida-resource-registry* (see [PR](https://github.com/aiidateam/aiida-resource-registry/pull/24)) with Merlin (PSI) QE v7.3, and planning to add also phonopy@Merlin as containerized code (using Apptainer and *for now* [this](https://hub.docker.com/r/mikibonacci/phonopy-2.20.0) image) - can we install containerized codes within the QE app code setup? 


Sasha:
* Contiuned investigating AiiDAlab on Azure and made a present on all the findings:
    * Managed to control persisten volumes
    * Managed to scale up when resources are limited
    * Decided to keep guaranteed and max memory to the same number
* Meeting with CSCS next Thursday at 15.00. Did you guys recieve the invitations?
    * We need a scalable machine that they do not seem to have at the moment
    * We need to make sure the overprovisioning is more controllable than it is now.


Xing:
* Focus on AiiDA-WorkGraph for the moment.
* Testing the new full-stack image by Daniel with a home tarball.

Andres:
* Discussion about the social media usage to promote aiidalab-qe

Edan:
- [#751](https://github.com/aiidalab/aiidalab-qe/pull/751)
    - Check out the use of external CSS stylesheets
    - A bit of lazy-loading seems to help a bit
            - Planning to take a look at more of this. @Daniel join?
- [#763](https://github.com/aiidalab/aiidalab-qe/pull/763) 
    - Check out how to add in-app guides to the QE app


Daniel:
 - Working on multiple repos towards upgrading to Python 3.11 and integrating AWB in the image. 3.11 should provide measurable speedup for all the apps!
 - Suggest to skip Python 3.10 version, since when we change python version all apps need to be upgraded.
 - Working on a paper for my app: "AtmoSpec – A Tool to Calculate Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compound", to be published in JPCA, hopefully submitted at the end of July. The paper is not very technical and targetted towards non-specialist audience. It will include some info about the overall architecture based on AiiDAlab and AiiDA, but not too much).