---
# System prepended metadata

title: AiiDAlab Meeting Notes 2023-03-01
tags: [Meeting]

---

# AiiDAlab Meeting Notes 2023-03-01

###### tags: `Meeting`

:::info
- **Location:** https://psich.zoom.us/j/69116696576 *(Please request password on slack)*
- **Date:** March 1st, 2023 14h (CET)
- **Agenda**

- [5 min] Prepare session: update the status in the [current sprint panel](https://github.com/orgs/aiidalab/projects/7/views/9) [1] and go to [hackmd notes](https://hackmd.io/team/aiidalab?nav=overview)[2] if you have general issues to discuss.

- [20 min] Roadmap session: Go through current sprint by each developers in the current sprint, the speaker share the screen and go through the tasks they have been assigned. The goal is to let other team members notice what are the new things/changes to the AiiDAlab. The meeting host (the host who the project manager need to go to roadmap and rearrange the issues in his own opinion) then open the [priority panel](https://github.com/orgs/aiidalab/projects/7/views/2) [3] set for the next sprints and assign the tasks to developers. Or move the issue to lower priority if it is not urgent. The goal is to let developers have more focus on the coming sprints.

- [~15 min] Hackmd session: Move to Hackmd notes, this is the session where will bring the issues to high priority list of roadmap. The catch up round for everyone (max 3min each) and bring general topics about AiiDAlab.

- [~20 min] Buffer for discussion: Continue of hackmd session if not finished and focus on one or two general discussion. 

- **Participants:**
    - Jason [PSI] (jy)
    - Sasha [Empa] (ay)
    - Xing [PSI] (xw)
    - Giovanni [PSI] (gp)
    - Marnik [EPFL] (mb)
    - Carlo [Empa] (cp)
    - Daniel [ISPG] (dh)
    - Andres [Empa] (ao)
    - Dou [EPFL] (dd)
    
- **Host:** jy
- **Reference:** 
    - [Last week meeting minute]([/s/template-meeting-note](https://hackmd.io/lKE9DVcTTcm7cJRVXM2G4g))
    - [1] https://github.com/orgs/aiidalab/projects/7/views/9
    - [2] https://hackmd.io/b33_dO9HQOCohuNrIB8VOg
    - [3] https://github.com/orgs/aiidalab/projects/7/views/2

:::

[TOC]


### Catch-up round

*Max. 3 minutes each*

Carlo:
* Bands_widget
    * Discuss how to add different plotting options for the DOS with more than 2 atoms
    * Group Options Orbital (w/o SOC - SOC) , atom selection. As for the point above the widget gets congested in case of SOC or in case of large (20 atoms?) simulation cells.
    * DOS horizontal zoom , to set a different x-axis. Peaks may be too small when focusing on a specific energy range
    * Download PDOS and BANDS files 
    * DOS (Workchain) number of nbands is different than bands calculations
    [issue:52](https://github.com/aiidalab/widget-bandsplot/issues/52)
    
* Parallelization 
    * In the future it will become important to have a "robust" Method to determine (or suggest) the resources based on the number of atoms (number of electrons), cell parameters, pseudos, and complexity (w/o SOC - SOC) 

* We should decide on few "large systems" to test the QE apps 
 
* EMPA Point Defects on 2D Materials
    * How to include and/or use qe app? For the moment we need to put in production (internally at Empa) this modified version
    * ![](https://i.imgur.com/YR52SCs.png)
* How to define extras in structures to have a geometry as the center for the search for calculations done? Is it ok to have e.g. {'surfaces':{'STM':[128,200,300],'AFM':[129,203],'GEO_OPT':[20,33]}} this would mean that the app "surfaces" performed for that StructureData three different SPM calculaitons (PKs 128,200,..), 2 different AFM calculations and two different geometry optimizations. Suppose now I have N differnet geometries, when searching for them it could be useful to have time ordering wrt the ctime of the computed properties. 

Jason:
 * Do we have a overview vision on the highest priorities items we need to fix and show to reviewers in the end of March? (How the AiiDAlab presentation goes in MARVEL review? Do we have different from last year review?) We'd better list issues which *MUST* be fixed before the review. Please go through the following issues in [project QeApp board]( https://github.com/orgs/aiidalab/projects/14/views/1) and add it to the [milestome v2023.04.0](https://github.com/aiidalab/aiidalab-qe/milestones?with_issues=no) list.
 * A migration to support `nbclassic` [PR#65](https://github.com/oschuett/appmode/pull/65) open for appmode, I personally think this is not necessary because the notebook-v7 will comming and it will be a milestone that we must support, but some changes in PR are very good.
 * I cannot attend next meeting if it is on Wed 15th March, my daughter's birthday :smile: 

Sasha:
 * AiiDAlab MFA tool [created](https://github.com/aiidalab/aiidalab-mfa-cscs).
 * MFA discusssion, here is what Maxime wrote:
   > Yes, it is the intend on our side to create a key more specific for automation with a larger time validity, we are designing it now. It might take a couple of weeks to have it in production. Therefore, I was suggesting to disable MFA for the impacted users until we have those keys ready as we don't want to block your work. Note, that disabling MFA will only be effective when using SSH, accessing CSCS web services using Keycloak will require the 2nd factor.

Dou:
* upgrade chart.js to 4.x (several issues may related to old version of chart.js)

Daniel:
* a simple JavaScript based approach to get rid of the annoying confirmation dialogs when closing the AiiDAlab apps
* notes on the NodeTreeWidget: This feels like a power user feature, should it be hidden by default? In any case, the workflow summary probably shouldn't be tied to it.