# AiiDA Team Meeting 2023-10-05

###### tags: `team meetings`
###### time: 14:00 CET

[TOC]

### Present

* Giovanni
* Edan
* Jason
* Xing
* Miki
* Sebastiaan
* Kristjan

### Catch-up round

*Max. 3 minutes each*

Sebastiaan:
* ACWF: [migrating the code to be compatible with AiiDA v2.0](https://github.com/aiidateam/aiida-common-workflows/pull/299)
* Made a new release for `aiida-abinit` and `aiida-ase` to be compatible with AiiDA v2.0
* Only two missing are BigDFT and Wien2k
* BigDFT: I have contacted Louis Beal and Augustin Degomme to ask for a release and they are working on it. Also suggested to move the repo to the `aiidaplugins` organization so I can help out with maintenance
* Wien2k: I think Marnik made this repo for the v1.6 compatible release of the recent paper. Do you have the time to create a version that is v2.0 compatible. Have you the capability of running Wien2k to actually test it? There are no unit tests at the moment.
* **Open PR**: [Switching from JSON to `pydantic` for the config](https://github.com/aiidateam/aiida-core/pull/6117): PR is now ready and tests are passing. Review very much appreciated. Reminder: this is a lead-up to adding `verdi profile setup` which can dynamically provide a setup for any storage backend implementation
* **Merged PR**: [`PsqlDosBackend`: Fix changes not persisted after `iterall` and `iterdict` ](https://github.com/aiidateam/aiida-core/pull/6134): Important bug fix. Now transactions actually work properly when iterating over querybuilder result.

Kristjan:
* Backup functionality: moved the DOS part to the DOS repository: https://github.com/aiidateam/disk-objectstore/pull/161
* Got good feedback from Sebastiaan, will move forward with this.

Jason:
* Follow-up fixes and update on https://aiidateam.github.io/aiida-registry/. Adding the warings/errors code to guide plugin developers how to fix the problem.
* Using the new aiida-core image for the github codespace. May not be so useful for `aiida-core` but would be very useful for the plugins.
* There was an AiiDA coding day summary event in my calendar. (@Marnik, arrange some coding days in period with certain topics and goals and certain group of people.)

Xing:
* AiiDA-WorkTree
* Restore a WorkTree from the process using `aiida.orm.utils.serialize`.
* Users can continue a previous work by adding new nodes to a finished WorkTree and submit it.

Edan:
* aiida-aurora
* Wrapping up work on the plugin/app
* Reducing role to support
* On-going work will be taken up by Nukorn Plainpan of Empa
* Consider:
* Using existing system ([AEP](https://github.com/aiidateam/AEP/blob/master/004_calcjob_importer/readme.md)) for MPR->JSON->AiiDA conversion
* aiida-core
* Will be testing the new backup system on Aurora
* Requirement: cannot store data on Empa workstations
* Will use backup system to migrate data from AiiDAlab container to out to dedicated Empa project drive
* Will soon resume addressing Chris's PRs
* Priority - `aiida-firecrest`
* Check compatibility with calcjob monitoring
* Help reviewing pydantic PR
* aiida-quantumespresso
* Parser compatability?
* MaRDA extractors
* Will soon test QE parsers in the [MaRDA extractors](https://github.com/marda-alliance/metadata_extractors) system
* Requires installable parsers (via `pip`, GitHub, etc.)
* Some parsers already reside in `aiidateam/qe-tools`
* Will discuss additional migration out from `aiida-quantumespresso` for further support
* Sabastiaan and Marnik may assist - will reach out when needed
* See https://github.com/aiidateam/aiida-quantumespresso/pull/940

Giovanni:
* Question for Sebastiaan - did you work further on parsing all from XML (to avoid issues e.g. with Sirius output changing over time, or with random output from failing nodes)
* Fixed a meeting with Kristjan next week to go over the backup work
* Tests of backups done by Edan (for containers) and by Xing (for PSI computers)?
* Julian hired for SwissTwins, probably we have 2 more good candidates
* Edan+Seb: could discuss at some point in the future the importer capabilities of AiiDA as Edan did something "by hand" for the experiments
* From SwissTwins meeting: possible interest in extending monitoring feature to perform more actions and not just kill
* For Edan: think at integration of FirecREST with monitoring
* Asked Xing to prepare document on how to organize calculations (e.g. in groups etc) and then make it simple to transfer data to a different machine, so another person can at least check it. Idea is to get issues that are easy to fix and can save users' time, and then add to the docs once we all discuss together (involving also AiiDA "power" users from the group).

Miki:
* nothing to report, apart the creation of the aiida-atomistic repo (https://github.com/aiidateam/aiida-atomistic). Issues opened, waiting for comments. The branch to refer is "new_Data".

### Specific Agenda Items