# AiiDA Team Meeting 2024-06-27

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

[TOC]

### Present

* Marnik
* Alex
* Miki
* Kristjan
* Xing
* Julian
* Sebastiaan
* Ali
* Giovanni

### Catch-up round

*Max. 3 minutes each*

Sebastiaan:
* Release v2.6: Blocking PRs:
* [Consistent `--profile` option for setup commands](https://github.com/aiidateam/aiida-core/pull/6481): I would propose to adopt `-p/--profile-name` instead of `--profile` as it is clearer.
* [CLI: Remove the RabbitMQ options from `verdi profile setup`](https://github.com/aiidateam/aiida-core/pull/6480): Ready to merge, just holding out for Marnik. You still want to have a look?
* [Engine: Improve error message when submitting without broker](https://github.com/aiidateam/aiida-core/pull/6465): Not reviewed yet. Who?
* [Docs: Rework the installation section](https://github.com/aiidateam/aiida-core/pull/6455): This is the big one. Tomorrow a discussion in person. Please join if you are interested. This is important to get right.
* Other PRs:
* [Docs: Customize the color scheme through custom style sheet](https://github.com/aiidateam/aiida-core/pull/6456): Make the docs look beautiful with AiiDA colors instead of the defaults of the pydata-sphinx-theme.
* [CLI: Accept multiple node identifiers in `verdi node graph generate`](https://github.com/aiidateam/aiida-core/pull/6443): Not critical but useful feature. Takers for review?
* [`SqliteDosStorage`: Make the migrator compatible with SQLite](https://github.com/aiidateam/aiida-core/pull/6429): Not critical but useful fix. Takers for review?

Ali:
* `aiida-firecrest` is ready for review [PR#36](https://github.com/aiidateam/aiida-firecrest/pull/36):
* Alex is going to review it (others are welcome to)
* Miki is going to use it
* Marnik is going to review [PR#6043](https://github.com/aiidateam/aiida-core/pull/6043) which `aiida-firecrest` depends on

* Results of questionnaire is ready:
* Short summary of result in form of [slides](https://docs.google.com/presentation/d/1KgSdKBcNvxAMgBS06NgV9GxgGHT0WPFj/edit?usp=sharing&ouid=115432289766230722796&rtpof=true&sd=true)
* Detailed responses to our [three main questions](https://docs.google.com/document/d/1KTag-gpNA0MbU_f3t7_ZDxK0Yf_1QNSlpAix17GLsJg/edit?usp=sharing) *I suggest everyone to read this*

Jason:
* Working on sssp workflow plugin. Could transfer my experience to do nighly test on workflows using AiiDA `ContainerizedCode`.
* API to follow the process call stack to quickly locate the child node [#6478](https://github.com/aiidateam/aiida-core/issues/6478)
* Not too much related to `aiida-core` side.

Xing:
* [Allow user to pause/play on WorkGraph task](https://github.com/superstar54/aiida-workgraph/pull/111): WorkGraph allows users to have more control over the task:
* Users know all the task names in the WorkGraph, so they can pause any task before it is submitted.
* Users pause the process when it is instantiated so that they can pause it for sure.

* [PythonJob: allow user to create a conda environment on remote computer](https://github.com/superstar54/aiida-workgraph/pull/112): Use AiiDA transport.

* [Update decorator syntax, inputs and outputs parameters accept dictionary](https://github.com/superstar54/aiida-workgraph/pull/123):

     @task(outputs=[{"name": "sum"}, {"name": "difference", "identifier": "General"}])

* Gave one hour code tutorial on AiiDA and AiiDAlab on a [Workshop: Recent Advances in Computer-aided X-ray Spectroscopy](https://ocamm.fi/event/recent-advances-in-computer-aided-x-ray-spectroscopy/)

Miki
* Will test soon the `aiida-firecrest`
* Let's take a decision for [StructureData immutability](https://github.com/aiidateam/aiida-atomistic/issues/9): I propose Immutable with a python class which is the mutable version of StructureData, with methods to help the user.
* [GP] Discuss with Yuhao - he extended Wannier workflows with his own class to have magmoms, but as soon as this ready, he should use this

Marnik:
* Coding week @PSI coming up! **15-19 July.**
* We'll have the kickoff meeting Monday 15th at 10:00.
* Catch-up meeting other days 9:30.
* Topics:
1. Documentation -> Move to [MyST Markdown](https://mystmd.org/).
2. `WorkGraph`/`StructureData` internal dogfooding (only when documentation is done!)
* Tasks will be distributed based on [Team responsabilities](https://hackmd.io/@aiida/HJvOPfIL3): make sure you still agree with the list of responsabilities.
* PRs merged:
* 👌 Improve usage of `configure-rabbitmq` [[#6474](https://github.com/aiidateam/aiida-core/pull/6474)]
* 🐛 `RabbitmqBroker`: catch `ConnectionError` for `__str__` [[#6473](https://github.com/aiidateam/aiida-core/pull/6473)]
* CLI: Allow higher than index 10 for `verdi presto` [[#6477](https://github.com/aiidateam/aiida-core/pull/6477)]

(credit goes to `sphuber`)

Julian:
* [#6485 Auto-load default AiiDA profile](https://github.com/aiidateam/aiida-core/pull/6485): If this specific for jupyter notebook, this can be closed, as it is already implemented by the `%aiida` magic
* [#6486 👌 CLI: Computer/Code export `output_file` optional](https://github.com/aiidateam/aiida-core/pull/6486): Discussion still going on, but should be resolved now
* Working on profile dumping / mirroring / syncing (name up for debate) to disk: https://github.com/GeigerJ2/aiida-core/tree/feature/verdi-profile-dump -> Would be happy about some dogfooding soon. Which structure should the output be? Consider more use cases than what I use now for development.
* SwissTwins weather & climate tool submission of dummy workflow via WorkGraph -> Eventually generalize that? Writing of static YAML workflow that can be run via AiiDA (ideally CWL, but shelved for now)
* General Question: Who's using WorkGraph to define workflows now already?

Kristjan:
* work on https://github.com/aiidateam/aiida-explorer
* https://aiida-explorer.netlify.app/
* put e.g. mc3d
* discussion tomorrow 11:00 on the graph browser

Alex:
* WIP: Looking into aiida-restapi currently supported endpoints https://github.com/aiidateam/aiida-restapi/issues/69
* WIP: Implemented global color option, some test rely no color need to fix this https://github.com/aiidateam/aiida-core/pull/6434

### Specific Agenda Items

[MBx] Please add other potential topics for the coding week here:

* RestAPI
* aiida-explorer: ideas/progress/suggestions/Sharan's presentation