AiiDAlab Meeting 2022-06-14
===

###### tags: `Meeting`

:::info
- **Location:** https://epfl.zoom.us/j/65206247396 *(Please request password on slack)*
- **Date:** June 24, 2022 11h (CET)
- **Agenda**
1. General Updates `10 min`
1. Technical discussions `15 min`
1. Tasks and next steps`5 min`

- **Participants:**
- Simon [EPFL] (csa)
- Jason [EPFL] (jy)
- Carlo [Empa] (cpi)
- Sasha [Empa] (ay)
- Mouyi [EPFL] (mw)
- Dou [EPFL] (dd)

- **Host:** csa
- **Reference:** - [Last week meeting minute](/s/ENR4b_UyShWv8wUHkUG07A)

:::

:ballot_box_with_check: Tasks
--

- [ ] (mw) Aiidalab-environ: Add a part of total energy output in the step 4.
- [ ] (csa) Experiment with KubeSpawner to launch services on Kubernetes.
- [ ] (mb) Learn how to use Azure deployment.
- [ ] (ay) Revise docker (aiidalab-launch) approach to launch additional services in separate container.
- [ ] (dd) Finalize the widget-bandsplot.
- [x] (csa) Finalize the [aiidalab-on-azure template](https://github.com/aiidalab/aiidalab-on-azure).
- [ ] (csa) On-board Xing and Jason to Azure.
- [x] (ay) Inquire with CSCS about the performance of the storage.

:spiral_note_pad: Notes
--

Simon:

- Finalized the aiidalab-on-azure template.
- Some remaining areas for improvement:
- Templating user experience
- secrets management
- Testing and CI
- SSL certificate management
- A potential CycleCloud integration

Sasha:

- Have a "working" version of the AiiDAlab on docker-compose.
- Modify the container [#254](https://github.com/aiidalab/aiidalab-docker-stack/pull/254)
- Based on `jupyter/base-notebook:notebook-6.4.11`
- No init system, there but..
- Many scripts could be deleted as "standard" notebook scripts are taking care of the stuff. One need to define a bunch of variables to make them work as we want.
- Switch to the AiiDA kernel in the home app [#98](https://github.com/aiidalab/aiidalab-home/pull/90)
- Docker-compose file in the aiidalab-launch tool [#127](https://github.com/aiidalab/aiidalab-launch/pull/127)
- Question:
- Carlo: Would app-mode work in the Jupyterlab?
- Dou: This was implemented for JL v2, but it is incompatible with v3.
- Jason: Does the minimal jupyter notebook base image support the ARM architecture?
- Sasha: Yes.
- Contacted CSCS:
- They are aware of the problem, they are working on it.

Jason:
- https://github.com/aiidateam/aiida-prerequisites/pull/38 is ready to be merged. This also address https://github.com/aiidalab/aiidalab-qe/issues/210 edit mode issue.
- openbabel release conda-forge for aarch64.
- aiidalab-sssp demo.
- Try to finalize to have agreement on the bandsplot input specification https://docs.google.com/document/d/1pM93cMeU1U8A6btzE4O9T7WLwIMJNRZa7N3n2QJlkTM/edit. @Dou @Carlo

Mouyi:
- Talked with Lorenzo about Raman calculations. Understand the procedure of the Raman calculation. Will try to combine Raman calculation in the future.
- Proposed a method to combine environ and Raman calculation with Lorenzo.

Dou:
- Working on the "widget-bandsplot" (thank Jusong for perparing the json files)
- Mutiple CUPs for q-e app is not working on my laptop.