---
# System prepended metadata

title: AiiDA Team Meeting 2021-02-24
tags: [team meetings]

---

# AiiDA Team Meeting 2021-02-24

###### tags: `team meetings`
###### time: 4pm CET

[TOC]

### Present

* Chris
* Simon
* Leopold
* Sasha
* Flaviano
* Sebastiaan
* Francisco


### Catch-up round

*Max. 3 minutes each*

Chris:
* Lots of work on daemon and engine
* Updated versions for kiwipy and plumpy
* Merged PRs:
    * ♻️ REFACTOR: configuration management API and CLI (#4712)
    *  🐛 FIX: Node comments API (#4760) 
    *  🔧 MAINTAIN: Reduce test warnings (#4742) 
    * 👌 IMPROVE: CTRL-C on running process (#4771)
    * 🐛 FIX: `ModificationNotAllowed` on workchain kill (#4773)
    * 👌 IMPROVE: capture of node hashing errors (#4778)
    * ⬆️ UPDATE: kiwipy/plumpy (#4776): catch broadcast timeout (when heavly loads)
    *  🧪 TESTS: Add pytest `requires_rmq` marker (#4739) 
    * 📚 DOCS: Add `BaseRestartWorkchain` how-to (#4709)
    * 📚 DOCS: Add process submit diagram (#4766)
* [v1.6.0 Milesotone](https://github.com/aiidateam/aiida-core/milestone/38): where are we at, what needs to be done?
* Outstanding PR
    * 👌 IMPROVE: add type checking for aiida/orm/nodes/process
* Draft PR:
    * Improve CTRL-C for process run
    * 👌 IMPROVE: verdi daemon status
    * 👌 IMPROVE: Garbage collect on process termination

Simon:
 * No updates for the NF letter for February; previous items postponed to March.
 * CI:
     * "Resolved" issue regarding non-deterministic failures of the `test-install` workflow [#4731](https://github.com/aiidateam/aiida-core/issues/4731) via PR [#4747](https://github.com/aiidateam/aiida-core/pull/4747)
     * Increase pytest verbosity in test-install GA workflow [#4740](https://github.com/aiidateam/aiida-core/pull/4740)
     * Bump reentry to v1.3.2 [#4746](https://github.com/aiidateam/aiida-core/pull/4746); fixed [#4723](https://github.com/aiidateam/aiida-core/issues/4723)
 * Noticed that I missed https://github.com/aiidateam/aiida-core/pull/4757 and https://github.com/aiidateam/aiida-core/pull/4776 .

Francisco
 * **Equality fallback on UUID (PR [#4753](https://github.com/aiidateam/aiida-core/pull/4753)):** "normal nodes" will return `True` for Node1 == Node2 if Node1.uuid == Node2.uuid. Python intrinsic nodes still also will equal true if they hold the same value.
     * Almost finished.
     * **Note:** hash was introduced for regular nodes to be consistent with this equality, but python intrinsics don't have this (so you can't use them in sets, for example). This was the existing behaviour (if implemented, it has to be consistent with the equality).
 * **Command `play all` only affects active processes (PR [#4753](https://github.com/aiidateam/aiida-core/pull/4671)):** this was a bit left behind due to other priorities from the coding days (+error with test), but now I went back to finish it and it should be ready for review (**Sebs?**).
 * **Migration of old inline calculations (PR [#4750](https://github.com/aiidateam/aiida-core/pull/4750)):** these were converted into `CalcFunctions` but they keep attributes of their old shape. Ready for review: **WHO?**
 * **To do next:**
     * Review Chris' type checking PR [#4772](https://github.com/aiidateam/aiida-core/pull/4772).
     * Review Seb's calcjob stash feature PR [#4424](https://github.com/aiidateam/aiida-core/pull/4424)
     * Review Marnik's workflow docs PR [#4562](https://github.com/aiidateam/aiida-core/pull/4562)
     * **Meeting with [Kirell Benzi](https://www.kirellbenzi.com/):** he is an expert in data visualization (specially node graphs) recently joined the Data Champions (EPFL group about open data), he currently works in the [VITA](https://search.epfl.ch/?filter=unit&q=VITA) of the ENAC.
         * In his last email: *(...) we are launching a new initiative with Charlotte (in copy) called ENAC IT 4 Research (IT4R in short). Our goal is to help labs with data science/data visualization projects and foster collaboration at EPFL.* ([link to IT4R](https://www.epfl.ch/schools/enac/about/data-services-en/))


Sasha:
* No work on AiiDA-core
* AiiDA-common workflows: CP2K updates PR ([#122](https://github.com/aiidateam/aiida-common-workflows/pull/122))
* AiiDA-CP2K plugin new release ([1.3.0](https://github.com/aiidateam/aiida-cp2k/releases/tag/v1.3.0))

Leopold:
 * Espen is planning a tutorial with the national competence centers in EuroCC that should include an AiiDA component on plugin development. More info next time
 * Early retrieval of calculations issue: encountered in local slurm instance (not HPC).
   Will continue looking into it when I find time
   

Flaviano:
 * aiida-quantumespresso: support for noncollinear magnetic structures.
     * Import .mcif ([pymatgen_to_aiida.py](https://gist.github.com/bonfus/8bd6953745bec6199e846c6eebd6cc4c))
     * create_magnetic_allotrope PR ([#640](https://github.com/aiidateam/aiida-quantumespresso/pull/640/files))

Casper:
- Chris stole an issue assigned to me, so no news on my side concerning AiiDA-Core :) [chris: too slow mo-fo!]
- Updated AiiDA-OPTIMADE according to updates in upstream OPTIMADE Python tools' `optimade` package.

Sebastiaan
* Followed up with LLNL and they are now starting to use AiiDA for research in the group of Brandon Wood. They still have some occasional problems with their setup and infrastructure for which I have been giving support.
    * Seb: they are interested in dynamically provisioning compute nodes and run the whole AiiDA stack inside (no longer-running daemon)
* Updated the `CalcJob` file stashing feature PR following final design decisions. New question surfaced for which I proposed a solution that was accepted by Giovanni and Marnik. Will implement this a.s.a.p. at which point if can have a final review.

### Specific Agenda Items

 * Release of v1.6:
     * Stash feature for calcjobs (final review steps?)
     * Missing migration for inline calcs (final review steps?)
     * SSH transport: waiting for a pass from Augustin Degomme (transport plugin dev), there are a couple of reviews already, not sure if Giovanni would want someone else to take a look.
     * Daemon: CTRL+C while running process does not kill it: more interactive now, kills the parent process but not the children (solved by letting it happen in the background???)
     * Daemon: restarting excepts all jobs (Ping Giovanni/Marnik)
 * Is there a document where we have the information on "roles" and management tasks? I.e. who has credentials for the social networks? who has credentials to the CI tools / pypi? who is in the different mailing lists (aiida, mat clouds, aiida lab, aiida dev, etc.)? what roles and responsabilities are there and who is the current one (ex: Simon being the dependency manager)?