AiiDAlab Meeting 2022-06-21 === ###### tags: `Meeting` :::info - **Location:** https://epfl.zoom.us/j/65206247396 *(Please request password on slack)* - **Date:** June 21, 2022 11h (CET) - **Agenda** 1. General Updates `10 min` 1. Roadmap discussions `15 min` - Discussion point: Support for Python versions >3.7 and AiiDA 2.0. 1. Technical discussions `15 min` 1. Tasks and next steps`5 min` - **Participants:** - Simon [EPFL] (csa) - Jason [EPFL] (jy) - Mouyi [EPFL] (mw) - Dou [EPFL] (dd) - Sasha [Empa] (ay) - Loris [EPFL] (le) - Carlo [Empa] (cp) - **Host:** csa - **Reference:** - [Last week meeting minute](/s/ioiIIv-2QJ2qZDBPBS-wRA) ::: :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) On-board Xing and Jason to Azure. - [ ] (csa) Check that the accesss to the aiidateam docker bot account is shared. :spiral_note_pad: Notes -- Simon: - Discussion point: Support for Python versions >3.7 and AiiDA 2.0. Sasha: - Enabled all the features that were present in the old docker approach. - Need to go through the containers (aiida-prerequisites, aiida-core, aiidalab) to perform final check in case something is still missing. - Things got much easier thanks to the feature that Docker has when mounting volumes. If volume is empty - the info gets copyied from the folder the volume is mounted to. For more info, see [here](https://docs.docker.com/storage/volumes/#populate-a-volume-using-a-container). - The `aiidateambot` docker bot account is currently the only one with permission to push to the aiidateam/aiida-core and aiidateam/aiida-prerequisites accounts. The only person with access is Sebastiaan. This means we are currently not able to push new images to the repository. See the [0.5.0. release PR](https://github.com/aiidateam/aiida-prerequisites/pull/40#issuecomment-1156596508) that got stuck because of this. - On PostgreSQL migration, see the [issue in aiidalab-docker-container](https://github.com/aiidalab/aiidalab-docker-stack/issues/25) that contains the migration scripts capable of doing the migration from version 9 to 10 of PostgreSQL -Mouyi: - Discussed with Iurii, about the XANES(XAS) calculation. He has a workflow (shell script) on QE to calculate XANES. But he doesn't have a aiida plugin. If we need to build a aiidalab-app for XANES(XAS), we need to start from aiida plugin. (XPS is another story, it is different from XANES calculation, don't know if we have a workflow to calculate the XPS) - Can print out the input parameters of environ on aiidalab-environ. Still working on the output parameters. -Dou: - Finalized the DOS part by this Firday (24th, June) Jason: - ssspApp demo.