---
# System prepended metadata

title: AiiDA Team Meeting 2022-09-21
tags: [team meetings]

---

# AiiDA Team Meeting 2022-09-21

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

[TOC]

### Present

* Sebastiaan
* Marnik
* Giovanni
* Francisco
* Jason
* Simon
* Chris


### Catch-up round

*Max. 3 minutes each*

Sebastiaan:
* **AEP**:
    * Add AEP: Allow `CalcJobs` to be actively monitored and interrupted [[#36]](https://github.com/aiidateam/AEP/pull/36): Met with Giovanni and Francisco and worked out the most recent specification. AEP is almost ready, and the implementation is almost done.
* **Merged PRs**:
    * Fix the `with_daemon` test fixture and suppress unclosed zmq socket warnings [[#5631]](https://github.com/aiidateam/aiida-core/pull/5631): Add the `started_daemon_client` and `stopped_daemon_client` fixture to have an easy way to guarantee a running or stopped daemon in a unit test. Daemon will automatically be stopped at the end of the session. Works with existing test profiles as well as those created temporarily from scratch. Also fixes the many warnings of unclosed zmq sockets due to calls to the `circus` client.
    * API: Add the aiida.engine.processes.control module [[#5630]](https://github.com/aiidateam/aiida-core/pull/5630): allows running things like `pause_processes([node_one, node_two])` to pause, play and kill processes in a shell/notebook.
* **Open PRs**:
    * Docs: add section on basic performance benchmark [[#5635]](https://github.com/aiidateam/aiida-core/pull/5635)
    * Refactor: remove unnecessary use of `tempfile.mkdtemp` [[#5639]](https://github.com/aiidateam/aiida-core/pull/5639)
    * Tests: Only reset database connection at end of suite [[#5641]](https://github.com/aiidateam/aiida-core/pull/5641): Should hopefully deal with tests failing randomly due to too many clients being active to the database
    * `Repository.copy_tree`: omit subdirectories from path when copying [[#5648]](https://github.com/aiidateam/aiida-core/pull/5648): Method was added in v2.0 but has incorrect behavior. Should ideally merge and release this a.s.a.p. with v2.0.4
* **Issues**:
    * `QueryBuilder` is broken in v2.0 when joining `Group` onto `Node` [[#5535]](https://github.com/aiidateam/aiida-core/pull/5535): Narrowed the problem further down. Old implementation used a hack to remove the initial projection (always need to project something when starting a join, even if in the final projection it is not present). This hack was simply removed in the refactor and not replaced, leading to the bug.

Marnik:
* Tutorial: 79 participants (Group A: 44; Group B: 35), all applicants have been notified.
* Set up tutorial Slack (**please join!**):
  https://join.slack.com/t/slack-ot07162/shared_invite/zt-1gfz57srm-nGljoFSkvjmcHv~krL3aFA
* All sections have been tested, just have to do some final merges.
* Finalizing [tutorial schedule](https://docs.google.com/spreadsheets/d/1Ih8rc8ezKoEdKxyLzgkQ7f4VLQE7xX8kKmvdQnUcW7w/edit#gid=1908099916) and assigning tutors based on doodle availability.
    * Question for Seb: will you be able to assist for this edition?
    * Will send email once schedule is finalized. Then main tutors (underlined) should test their respective sections again on Azure deployment.
* Presentation recordings: will look into providing a recording setup for tomorrow and Friday.

Simon:
* Revised the AiiDAlab Docker stack ([#293](https://github.com/aiidalab/aiidalab-docker-stack/pull/293)).
    - Based on the Jupyter Docker Stack.
    - Supports both AMD64 and ARM64.
    - Supports AiiDA 2.0.3 and Python 3.9.
    - Supports multiple variants (only AiiDA/with AiiDAlab interface & with/with-out services).
        - `base` - Only AiiDA
        - `base-with-services` - AiiDA _with services_
        - `lab` - _base_ + AiiDAlab Home App
        - `full-stack` - lab _with services_
        - See the [README](https://github.com/aiidalab/aiidalab-docker-stack#readme) for details.
    - Streamlined the image tag policy:
        - `latest` - latest regular release
        - `edge` - lattest commit on default branch
        - `2022.1001` - version scheme for regular releases
        - `aiida-${AIIDA_VERSION}` - _latest_ regular release that supports this AiiDA version
        - `python-${PYTHON_VERSION}` - _latest_ regular release that supports this Python version
        - See the [README](https://github.com/aiidalab/aiidalab-docker-stack#readme) for details.
    - Revised continuous integration and deployment workflow with automated tests.
    - Significantly reduced image size (2.27GB vs 4.32GB).
    - Improved start-up speed.
* Prepared a test cluster for the AiiDA tutorial environment: https://aiida-tutorial-2022-test.aiidalab.xyz/ (restricted to users who are members of the _aiidateam_ and _aiidalab_ GitHub organizations).
* Working on updating [aiidalab-launch](https://github.com/aiidalab/aiidalab-launch/) to support the new stack ([#149](https://github.com/aiidalab/aiidalab-launch/pull/149)).
* Working on updating the [aiidalab-k8s](https://github.com/aiidalab/aiidalab-k8s/) repository to support the new stack ([#10](https://github.com/aiidalab/aiidalab-k8s/issues/10)).
* Working on addressing a few minor issues in the [aiidalab-on-azure](https://github.com/aiidalab/aiidalab-on-azure) template ([#6](https://github.com/aiidalab/aiidalab-on-azure/issues/6)).
* **Proposing** to adopt the _AiiDAlab Docker Stack_ as the standard recommended approach for containerized deployment of AiiDA.
* _Leaving EPFL at the end of September._

Jason:

 * AiiDA plugin hackathon (ideally in person): preparing the email and [the form](https://forms.gle/H3TJiUXHejzWgg9R8). Date: 24th-26th Oct or 7th-9th Nov. The goals of the hackathon are 
    * To actively help plugin developers migrating their plugins to AiiDA 2.x
    * To discuss the design of plugins. 
    * We'll also try to push to have all aiida-common-workflow supported simulation code can run on the Quantum Mobile with the correspond plugin.
 * Merged PR [#5642](https://github.com/aiidateam/aiida-core/pull/5642) for fixing the issue of [not setting the `default-memory-resource` for `core.direct`](https://github.com/aiidateam/aiida-core/pull/5642) 
 * When migrating `aiidalab-widgets-base` to support 2.x we encounter an issue that we might [not able to use node object as traitslet](https://github.com/aiidalab/aiidalab-widgets-base/pull/354). The database query session will be closed and can't be used again. 


Giovanni:

  * MaX report: what is missing? Everybody from the team please help if needed
  * Tutorial:
    * do we need a tutorial day? (we were discussing tomorrow?) We need anyway a final testing on the architecture (and the offline one, see below) + make sure that everybody went through at least their sections
    * Timeslots assigned?
    * Situation with videos?
    * Content and format for demo (very important)?
        * Is AiiDAlab + QEapp going to work already?
    * Official recommended way to run offline the tutorial without Azure (e.g. the following week)? Should be online, very important for effectiveness. AiiDAlab-launch, Quantum Mobile, other? Suggestion is to keep Quantum Mobile for this round.
    * Add short section to AiiDA docs + video on where data is from AiiDA? Then use/refer to it to document where AiiDAlab-launch puts it.
  * Event to help people migrate plugins to 2.0 (important to push), ideally in person at EPFL. Also support for Quantum Mobile and conda for the respective code. Have informal team dinner to brainstorm
  * Postpone coding week to after winter (March?), and focus on usability only?

Francisco:
  * MaX reporting.
      * [High level support records](https://docs.google.com/document/d/1hkhbMTeGjWlGrUC12KyRgLXq76JpO5DxUgSIcN49_kU/edit#heading=h.lekm1imylu9w)
  * Calcjob monitoring colab with Sebastiaan.
  * Help Jason with organizing the Hackathon.
  * _Push for 2.1 release?_

Chris:
 * Quantum Mobile
 * AiiDA Demonstration

### Specific Agenda Items