---
# System prepended metadata

title: AiiDA Team Meeting 2024-09-19
tags: [team meetings]

---

# AiiDA Team Meeting 2024-09-19

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

[TOC]

### Present

* Julian
* Ali
* Miki
* Edan
* Alex
* Kristjan
* Xing
* Jason
* Giovanni
* 

### Catch-up round

*Max. 3 minutes each*

Julian
  * [LinkedIn post here](https://www.linkedin.com/posts/nccr-marvel_computational-marathon-matches-the-efficiency-activity-7242157122199662595-RLk8?utm_source=share&utm_medium=member_desktop)
  * Write on Discourse announcement for the new page
  * Will delete the [AiiDA team LinkedIn profile](https://www.linkedin.com/in/aiida-team-1190b5324/), only keep [AiiDA institutional page](https://www.linkedin.com/company/aiidateam/about/?viewAsMember=true); announcement [here](https://www.linkedin.com/posts/aiida-team-1190b5324_aiida-linkedin-activity-7242114031916843008-jXjY?utm_source=share&utm_medium=member_desktop) (actually, AiiDA institutional page was referenced by MARVEL hero run post, way to go!)
  * Two blog posts ready for publishing:
    * ["Simplifications to the installation of AiiDA since v2.0"](https://github.com/aiidateam/aiida-website/pull/69): `verdi presto` and `verdi profile setup` (including different storage backends). If anybody wants to give it a read, you can do so [here](https://aiida-website--69.org.readthedocs.build/news/posts/2024-09-20-simpler-installation.html). Otherwise, I'm planning to merge today and make announcement on LinkedIn tomorrow.
    * ["Improvements in the ways to get your data out of AiiDA"](https://github.com/aiidateam/aiida-website/pull/72): `verdi process dump` and new QB syntax. Scheduled for 2024-10-04 (biweekly posts on Fridays). @EB wanted to still give a review.
    * Further planning: https://hackmd.io/_Ic1IR6pQ6yZYnqZUflMjg (let's check later on)
* [[WG #299] Add `node_value` & `get_node_value` to `TaskSocket`](https://github.com/aiidateam/aiida-workgraph/pull/299)] Avoids having to use `.value.value` constructs to get actual Python value from `Socket` that has AiiDA ORM type attached
* [[#6565] Refactor: Add the `_prepare_yml` method to `AbstractCode`](https://github.com/aiidateam/aiida-core/pull/6565)


Ali
* `disk-objectstore` PR on progress bar was [merged](https://github.com/aiidateam/disk-objectstore/pull/171)
* `aiida-core`: PR on progress bar at [verdi storage maintain](https://github.com/aiidateam/aiida-core/pull/6562) depends on:
    * `disk-objectstore-feedstock`: [PR to be merged](https://github.com/conda-forge/disk-objectstore-feedstock)
* if somebody can have a look at [PR verdi group delete](https://github.com/aiidateam/aiida-core/pull/6556)
* URGENT: google results.


Xing:

- As planned, we targeted a September release to fix the API. And AiiDA WorkGraph 0.4.0 is released last week. Project [WorkGraph 0.4](https://github.com/orgs/aiidateam/projects/9)
- I updated the Project [WorkGrah 0.5](https://github.com/orgs/aiidateam/projects/10), which served as the plan for next half year.

Miki:

- Summary of the discussion (September 16) about `StructureData` is [here](https://github.com/aiidateam/aiida-atomistic/discussions/43)
- Mainly working on how to store `StructureData` in the db (to avoid duplication of information - see the discussion)
- Next meeting focused on `StructureData`: October 2, afternoon? 

Jason:

 - NumFOCUS collaboration meeting tomorow (Friday, at 10:30am CT (3:30pm UTC)). Topic: Project Funding Models. [zoom link](https://www.google.com/url?q=https://numfocus-org.zoom.us/j/5909875714?pwd%3Dvzg23zjPDhctwXv3gMyPWjk3AJ16Gt.1%26omn%3D83552316997&sa=D&source=calendar&ust=1727165374160353&usg=AOvVaw3JUvHBmXd8dvPXiDgUh_KX) password: 607129
 - Send me the news of (is it published in AiiDA linkin, already?):
     1. Hero run results -> [LinkedIn post here](https://www.linkedin.com/posts/nccr-marvel_computational-marathon-matches-the-efficiency-activity-7242157122199662595-RLk8?utm_source=share&utm_medium=member_desktop)
     2. release summary of v2.6.2
 - I know it is not proper, but I did a reimplemntation of disk-objectstore in Rust. Without any tricks on detail designs, the performance improved to ~2x (I did very detail benchmarks compare both loose/pack/losse2pack with/without compression, one different size of targeting files). It also reveal some abstractions on how the disk-objectstore can be extented and further improve the performance. Anyway, I'll discuss with Giovanni first. 

Kristjan

* Cecam machine learning interatomic potentials (MLIP) workshop:
  * uk & france both are building similar MLIP-related infrastructures and both integrate AiiDA
    * e.g.: https://github.com/stfc/aiida-mlip
  * Gave a talk on recent AiiDA usability features, MC3D pbesol-v1, archive-OPTIMADE integration.


Edan:
- Testing out AiiDA Workgraph on an [Empa project](https://github.com/edan-bainglass/tb-hamiltonian)
    - Invited Davide TISI and Lorenzo Piersante (of EPFL) to give it a go on their projects
- Met with reps from [Constructor tech](https://constructor.tech/) regarding possible integration of / collaboration with AiiDA
    - More to come down the road
- Planning to dedicate the coding week to revamping the AiiDA website
    - Great if we can collect thoughts on the current site / wish list for new site
    - Will create a document somewhere

Giovanni:

- disk-objectstore feedstock: how does it work? Should I and Ali be assigned as maintainers?
- workgraphs: good to have a plan for how often to release, what should be included and what not, etc. shared with the whole team, as we plan to make this a supported feature. Let's also plan some time to test the most recent version and collect feedback (does not need to be a coding day, maybe just distribute the work between Xing, Alex and Julian, and each interacts directly with ~2 people for a workflow they have, to have faster turnaround feedback)
- I wanted to have >99% coverage in disk-objecstore - I know it's annoying, but the work it's already done, there are not major changes planned, and it's a matter of copying how tests are done elsewhere. and most importantly, this is a critical part of AiiDA, that should not break otherwise users lose data. If we go to 95%, then the next contributions will have no tests, and then we'll complain that 95% is too much.
- complex workgraph: maybe reproduce what we did with Sebastiaan on testing RPN (reverse polish notation), it's still one of the tests.
  - [XW] Thanks, I will try.

Alex:
- aiida-tutorials: [#474](https://github.com/aiidateam/aiida-tutorials/pull/474) Integrating aiida-workgraph tutorials using qe (and fixed CI)
- aiida-workgraph: rework various doc examples:
    - [#277](https://github.com/aiidateam/aiida-workgraph/pull/277) Nested workflow
    - [#288](https://github.com/aiidateam/aiida-workgraph/pull/288) Parallel workflow
    - [#289](https://github.com/aiidateam/aiida-workgraph/pull/277) Caching with Fibonacci
    - [#287](https://github.com/aiidateam/aiida-workgraph/pull/287) Aggregation 
- aiida-core: [#6563](https://github.com/aiidateam/aiida-core/pull/6563) Allows specifiy ssh key for tests. Not sure if useful 

### Specific Agenda Items

Julian
  * Blog post planning: https://hackmd.io/_Ic1IR6pQ6yZYnqZUflMjg volunteers welcome!
