---
# System prepended metadata

title: AiiDA Team Meeting 2024-06-13
tags: [team meetings]

---

 


# AiiDA Team Meeting 2024-06-13

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

[TOC]

### Present

* Julian
* Marnik
* Xing
* Davide G.
* Jason
* Miki
* Giovanni
* Ali

### Catch-up round

*Max. 3 minutes each*

Julian
* Not much to report on `aiida-core`. Mainly been working on the SwissTwins Weather & Climate project, using `aiida-shell` and `WorkGraph` together with Alex -> Good shape: Soon we'll be able to run a (dummy) W&C workflow specified via YAML file with arbitrary executables
* Marvel pillar 3 presentation
* Reviewed PR by Seb: [[Docs: Rework the installation section #6455](https://github.com/aiidateam/aiida-core/pull/6455#discussion_r1635024760)] (more reviews welcome)

Giovanni
* Discuss pool of people to get feedback from, about WorkGraphs
* Work on data movement/advanced stashing (Ali?)
    * [MBx] Note the following AEP: https://github.com/aiidateam/AEP/pull/25
    * [GP] Also I think most of the discussions we had 3 years ago are in this internal doc: https://docs.google.com/document/d/1Vo6SWhCs7Y1pmctLCdcnQBCFkj7cR60icVTgTZ8FSn4/edit#heading=h.pa6g4swzgatc that has a lot of design ideas (I think they were actually quite concrete)
* StructureData: was the option to have a mutable builder, and at the end one calls `.get_aiida_node()`, considered?

Xing

* AiiDA-WorkGraph
    * [Support passing output socket to the nodes input of ShellJob](https://github.com/superstar54/aiida-workgraph/pull/105) makes it extremely convenient to create workflows using `aiida-shell` within `aiida-workgraph`, here is an [example](https://aiida-workgraph.readthedocs.io/en/latest/built-in/shelljob.html#:~:text=string%20astring%20b-,Create%20a%20workflow,-%EF%83%81)
    * [Docs: add how to transfer WorkChain to WorkGraph](https://aiida-workgraph.readthedocs.io/en/latest/howto/transfer_workchain.html)
    * [Disable user editing the link in GUI](https://github.com/superstar54/aiida-workgraph/pull/101)
    * [Example WorkGraph: Elastic constants](https://workgraph-collections.readthedocs.io/en/latest/ase/espresso/elastic.html): Add elastic constants workflow using `PythonJob` and WorkGraph. The ASE calculator is used.

* [`node` -> `task`](https://github.com/superstar54/aiida-workgraph/issues/61)


Marnik:
* **PRs**:
    * Engine: recover behaviour of `upload_calculation` [[#6447](https://github.com/aiidateam/aiida-core/pull/6447)]: Was critical for release, since we had changed the behaviour of the `local_copy_list` after making the order of the copy operations configurable.
    * 🐛 `RabbitmqBroker`: catch `ConnectionError` for `__str__` [[#6473](https://github.com/aiidateam/aiida-core/pull/6473)]: Small issue related to refactoring, almost fixed.
    * 👌 Improve usage of configure-rabbitmq [[#6474](https://github.com/aiidateam/aiida-core/pull/6474)]: Main points are to make the command non-interactive by default and give more feedback (success/failure). In review, should be merged today.
* First AiiDA coding week:
    * When? Week of 15-19 July
    * Where? @ PSI.
    * What? Documentation, task distribution, `StructureData`, `WorkGraph`
* Second AiiDA coding week:
    * When? Week of 25-29 November
    * Where? Mountains (will look)
    * What? TBD
* 🌈🎉 **Biggest achievement eva** 🎉🌈: 6 commits co-authored with `sphuber` on `aiida-core` that _**include emojis**_:

![Screenshot 2024-06-13 at 14.11.02](https://hackmd.io/_uploads/SJXlzPdH0.png)

I haven't won the war, but this was a great victory indeed.

Jason:
 * Not much to report on aiida-core.
 * Mainly devote to `aiida-hq` last week. It is in a good shape with some unit tests. @Marnik let's have a coding day once we are free from scitific tasks. 
     * Look into the scheduler class again and think it is possible to add an extra layer to unify the number of CPUs settting for resources.
     * Had a discussion with Ali on the future consideration of integration with firecrest. a) Ali going to ask if CSCS can provide a special node for 1 CPU jobs. b) look into hyperqueue design and it at the moment require TCP communication between hq server and hq client. The firecrest mode is more like communicating through files.
 * [Open PR: A minor docker improvement](https://github.com/aiidateam/aiida-core/pull/6469).
 * Review PR from Seb to fix the failed docker CI which reveal some minor `verdi presto` bugs.
 * Working on the slides on Pillar III.
 * Lots of LSP warnings after moved from vscode to neovim, such as `self.inputs` and `self.ctx` not defined, any people have workaround (on supress) on it?

Miki:
 * Not much to report.
 * Long discussion on atomistic StructureData immutability. Let's schedule a meeting next week to discuss the last time the topic and take a decision: Wednesday 19 at 2 PM? or one full day? Please read the [discussion]((https://github.com/aiidateam/aiida-atomistic/issues/9)) beforehand.

Ali:
* Update on `aiida-firecrest`
    *  `transport` plugin fully developed and tested.
    *  `scheduler` plugin is under test.
    *  updating regression test with new version of FirecREST
    *  Miki volunteered to start testing it

Alex:
* make verdi commands more user friendly:
  * aiida-core/#6433: for deprectated commands add deprecation tag into help page and show the warning before the prompts
  * aiida-core/#6462: enforce consistency over verdi commands for setdefault vs set-default 
  * aiida-core/#6428: better user feedback in case no process is given, overhaul help page

### Specific Agenda Items

