---
# System prepended metadata

title: AiiDA Team Meeting 2024-05-16
tags: [team meetings]

---

# AiiDA Team Meeting 2024-05-16

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

[TOC]

### Present

* Sebastiaan
* Julian
* Miki
* Giovanni


### Catch-up round

*Max. 3 minutes each*

Sebastiaan:
 * Blocking release v2.6:
     * [Engine: Fix bug introduced when refactoring `upload_calculation`](https://github.com/aiidateam/aiida-core/pull/6348): Marnik has given a review but there is an open question. The behavior between `local_copy_list` and `remote_copy_list` is different but this is necessary to keep original behavior, before the feature was added that allows customizing the file copying order (sandbox, local, remote).
     * [Migration: Drop the hashes for all nodes](https://github.com/aiidateam/aiida-core/pull/6350): This should be the last step to account for the many changes in the hashing algorithm. Unfortunately, this requires more work because since we know actually have different storage plugins being used, the original migrations that were written just for `core.psql_dos` do not necessarily work for SQLite based storage plgins. So I now first need to implement separate migrators for the `core.sqlite_dos` plugin.
     * [Add CLI command to dump inputs/outputs of `CalcJob`/`WorkChain`](https://github.com/aiidateam/aiida-core/pull/6276): See comments by Julian

Julian:

<details>
<summary>Fixing latest comments from Seb for dumping</summary>

<img src="https://hackmd.io/_uploads/r1NJI_77C.png" width="100%">

</details>

* RenkuLab PR for Materials Cloud Archive merged and working again (yey!)
* Started with static YAML parsing to workflow for SwissTwins

Kristjan:

* Gsoc student starts next week with the [next-gen aiida-explorer project](https://github.com/materialscloud-org/issues/issues/33)
    * https://github.com/aiidateam/aiida-explorer-react
        * old one: https://github.com/materialscloud-org/aiida-explorer
    * it could be that some endpoints need to be updated in the new [aiida-restapi](https://github.com/aiidateam/aiida-restapi)
    * [GP] good to identify one person who wants to be in charge of REST API as a topic, to help Kristjan if there is something quick to implement for the student (maybe Seb can also help since he worked on it, at least on supervision)
        * [XW] I can do it. AiiDA-WorkGraph is using the REST API and AiiDAlab is foreseen to use it in the future.

Miki:
* Mini-hackaton for StructureData (with Ali and Julian) scheduled for 27-29 May - the idea is to have (no focus on the implementation, focus on API and usability):
    * minimal set of properties
    * aiida-qe version compatible with the new SData
    * understanding on the query of properties

* Working on the [aiida-koopmans](https://github.com/mikibonacci/aiida-koopmans) plugin with Julian, trying to define a general way to convert ASE to AiiDA workflows (however, still thinking on how to introduce the checkpointing/Context hidden in the ASE python) - another mini-hackaton (Me, Julian, E. Linscott and N. Colonna) next week to finalize the implementation and integration with [Koopmans](https://koopmans-functionals.org/en/latest/) code.
    * Koopmans is now AiiDA enabled - even AiiDAlab-QE app
    * Basic KoopmansWorkChain (just submits the Koopmans code)

Ali:
* Working on `aiida-firecrest`


Jason:

* ~~What is the state of `verdi presto`? It'll be useful for the qe/w90 input generator. We start using the aiida without services but in a way that I explicitly change the process controller from `rabbitmq` to null.~~
* For the AiiDAlab demo server we are think about prepare home in advance and reuse it for all users. It lead to the problem that database password and profile UUID will be the same. Is the UUID of profile matters somewhere? What if there are two profiles have same UUID?


Xing: 
* AiiDA-WorkGraph
    * New features:
        * [Show required inputs in the GUI](https://github.com/superstar54/aiida-workgraph/pull/71)
        * [Inspect the data type of the inputs using typing hint](https://github.com/superstar54/aiida-workgraph/pull/79)
        * [Report the failed nodes if workgraph failed](https://github.com/superstar54/aiida-workgraph/pull/78)
    * Fix names:
        * [`node.group` --> `node.graph_builder`](https://github.com/superstar54/aiida-workgraph/pull/68)
        * [`WorkGraph.append` --> `WorkGraph.extend`](https://github.com/superstar54/aiida-workgraph/pull/70)
        * [`ctx` --> `context`](https://github.com/superstar54/aiida-workgraph/pull/72)
        * [`node` --> `worknode`](https://github.com/superstar54/aiida-workgraph/issues/61):  needs your opinions, please comment on the issue. 


Giovanni:
* For info: CWLCon24 presentations on YouTube: https://cwl.discourse.group/c/cwlcon-2024/14
    * The conference website is: https://www.commonwl.org/conferences/2024/
    * There is a working group for HPC, the CWL4HPC: https://www.commonwl.org/working-groups/cwl4hpc 
    * CWL now has an extension created by this working group, that adds "loops" to CWL workflows. This was designed by Iacopo for workflows he needed to run in a loop, doing some calculation on supercomputers until it converged to a certain value/threshold
* Next time (with the coordination of Marnik?) we should try to converge on the people responsible for tasks.
* BTW, I discovered recently that Lorenzo Bastonero made an AiiDA-enabled version of the SSCHA code! http://sscha.eu - https://github.com/SSCHAcode#release-14



### Specific Agenda Items

