---
# System prepended metadata

title: AiiDA Team Meeting 2021-07-14
tags: [team meetings]

---

# AiiDA Team Meeting 2021-07-14

###### tags: `team meetings`
###### time: 10am CEST

[TOC]

### Present

* Simon
* Marnik
* Jason
* Chris
* Giovanni
* Casper
* Sasha


### Catch-up round

*Max. 3 minutes each*

Marnik:
 * AiiDA tutorial:
     * [Feedback form](https://docs.google.com/forms/d/1T0o8Yae4XX8aSH4yZP5xkGFgZxI_FTTWKrbRHdMMpss/edit#responses) (**Still open! Do not close!**). Will write down main takeaways and add actions points as issues to GitHub next week.
     * Next steps:
         * Merge `tutorial-2021-intro` branch into `master`. This still needs making sure we add all the redirects for previous tutorials. Will probably move current master into `legacy` branch, so we can then add Sphinx redirects easily.
         * Add some final content from previous tutorials, which still needs to be converted into MyST.
         * Set up "learning objectives" for each module.
         * Reach out to plugin developers about adding `link-badges` to the corresponding content in their documentation that has similar learning objectives.
 * EOSC cluster:
     * Would it be fine to direct users to the EOSC cluster from the tutorial page?
     * How easy is it to update this cluster, to make sure it is always up to date with the latest `aiida-core`, `aiida-quantumespresso` and Quantum ESPRESSO versions?
     * It's likely that new users will _also_ be using this cluster to run e.g. VASP tutorials, so we need to make it clear that it is _only_ tested for the ones on our tutorials page.
 * AiiDA community:
     * Several ideas to expand and connect the AiiDA community more:
         * AiiDA community hours on gather.town
         * Collaboration form (sounds a little ominous 😱): Give GitHub username, codes/plugins you want to use and what you want to use AiiDA for. [See here!](https://docs.google.com/forms/d/1UXpVpeWKNSENTxmFoly5yofNU4O--vNvj85EUkJYgJg/edit).
         * Slack workspace for asking questions _at any time_. Maybe switch to [MatterMost](https://mattermost.com/) (after mention from Seb).
     * Planned first brainstorming meeting for next week: [fill in the doodle if you want to join!](https://doodle.com/poll/ggfc66deqca2ybhv?utm_source=poll&utm_medium=link)

Jason:
  * Docs: fixing links and linkcheck on Github action [#5003](https://github.com/aiidateam/aiida-core/pull/5003)
      * Github action `docs-build/docs-linkcheck` triggered for each pull_request if files in docs folder changed.
      * The action also checks links in docstring but will only triggered in pull. would not pick up any broken links added in docstrings, for a non-doc PR.

  * open PR [#4961](https://github.com/aiidateam/aiida-core/pull/4961): BaseRestartWorkChain deal with namespaced outputs 
    * fix [#4623](https://github.com/aiidateam/aiida-core/issues/4623): BaseRestartWorkChain does not return output_namespaces of _process_class
    * (Casper: For `pre-commit` be in the repository folder and run: `pre-commit install` and then `pre-commit run --all-files`. Then commit all changed files and push.)
    
Simon:
 * AiiDA Intro Tutorial 2021
   * Supported AiiDA tutorial with dedicated AiiDAlab deployment (https://aiida-intro-tutorial-2021.aiidalab.net).
   * Supported AiIDA Intro Tutorial participants with installation issues.
 * I am overwhelmed by dependabot (security vulnerability) alerts.


Giovanni:

* I had access to a computer with 2FA (via Google Authenticator) for a few weeks, so I prepared a proof-of-concept of how to connect via paramiko, and added comments and code to [this issue](https://github.com/aiidateam/aiida-core/issues/5020). I don't plan to work more on this, but might be useful as a starting point if some user actually needs it.
* Version number in develop: now it's confusing (still 1.6.2). Shall we put e.g. 2.0.0a1, so it's not confusing? Or at least up to 1.6.4. See [here](https://github.com/aiidateam/aiida-core/issues/5013).
* Current status for 2.0? There is [this project](https://github.com/aiidateam/aiida-core/projects/21) but it's empty. Do we want to use it? (or close it?) I guess we're using the [2.0 milestone](https://github.com/aiidateam/aiida-core/milestone/18) instead?


Casper:
- Attended the tutorial.
- Updating AiiDA-OPTIMADE to be more reliant on the upstream package `optimade`.
    - Hopefully, this decreases the maintenance of it. Otherwise, it is still in a public repository - so I can still update and change, just not release/update the Materials Cloud OPTIMADE servers.
- Set up a meeting with Jason, Giovanni, and Austin to align the work on the SSSP workflow (and AiiDAlab app).
- Opened PR [#4999](https://github.com/aiidateam/aiida-core/pull/4999) to make the CLI message outputs consistent for `verdi group` commands.
    - This evolved into a revival of the discussion of how the dunder `__repr__` and `__str__` methods should work in general for AiiDA entities ([#3087](https://github.com/aiidateam/aiida-core/issues/3087))
- In **SINTEF**:
    - Will work together with Espen and Astrid (who attended the tutorial this year) to help them set up and use AiiDA as an internal service.
        - Espen has already set something up, but it's not fully integrated for proper use yet (as far as I understand).
    - To make this work, we most likely need some form of push/pull mechanism for an AiiDA profile, making it easy to export from one profile to another locally and have one profile set up with an "external" DB and repository. Hopefully, in this way multiple people can work together on a single project using a single DB and external repository in some way.
    - They furthermore want services to retrieve data, search for data and more. These services should be friendly GUI applications (might overlap with the capabilities of AiiDAlab, might be more like the Materials Cloud Explore section, this is still to be seen).
    - Astrid will develop AiiDA-VASP workflows.
    - Guys - I'll never get to not work on AiiDA :grimacing: :sweat_smile: 

Sasha:
- AiiDA tutorial.
    - Still helping one guy from the tutorial to create a calculation handler for Cp2kBaseWC.

Chris:
* Good luck Casper; gone but not forgotten :sweat_smile: (Mr. sensitive :D)
* AiiDA Intro Tutorial 2021
    * balance between aiida-tutorials and aiida-code documentation?
    * aiida-install available for people to trial installation (with guide and video)
    * Notebook execution sphinx-extension
* AiiDA archive PR coming soon
* AiiDA REST API: Ninad progressing with node creation endpoints (reviewed PRs with Leo)
* Quantum Mobile fixed for parallel execution (except for CP2K)
    * Working towards Conda packaging
    * Running simulation codes via Conda?
* AiiDA-LAMMPS new parser


Francisco:
* AiiDA Tutorial


Misc. (added by Casper)
- **GUIseppe**: *A GUI for building AiiDA workflows and interacting with AiiDA*.
    - Mentioned at the tutorial.
    - Simon has developed / is developing a GUI for building (generic) workflows in React for the MarketPlace project - maybe it could be adapted?
    - Combined with Chris' React interface, AiiDAlab, and Materials Cloud widgets this could evolve into a proper AiiDA GUI/dashboard?
    - INTERSECT has a task to develop an AiiDA GUI, this has been realized together with an italian group in AiiDA-Ginestra - a Java-based application (closed source).
    - [Chris]: absolutely happy to chat about anything like this :smile:

### Specific Agenda Items