---
# System prepended metadata

title: AiiDA Team Meeting 2022-01-12
tags: [team meetings]

---

# AiiDA Team Meeting 2022-01-12

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

[TOC]

### Present

* Sebastiaan
* Marnik
* Jason
* Giovanni
* Simon
* Leopold


### Catch-up round

*Max. 3 minutes each*

Sebastiaan:
 * **Open PRs**:
     * [`Process`: raise when `exposed_outputs` gets non-existing `namespace`](https://github.com/aiidateam/aiida-core/pull/5265): Raise useful message when users misspell the namespace when attaching exposed outputs as outputs.
 * **Issues**
     * [CI failing because of compilation issue of pymatgen](https://github.com/aiidateam/aiida-core/issues/5293): tests are failing because `numpy==1.22.0` was released on December 31. This causes the usual problem where when we install `pymatgen`, they will install the latest `numpy` by default. When we then install an older version of `numpy` after that for our environment, the tests will fail because `pymatgen` is compiled and then run with incompatible `numpy` versions. Only solution I have so far is to install `numpy==1.22.0` ourselves. This is clearly not a solution 
     * [CI failing because `mypy` failing in pre-commit](https://github.com/aiidateam/aiida-core/issues/5299): Problem due to upgrade in `SqlAlchemy` when installed with the `mypy` extra, which is the case for `disk-objectstore`. The latter fixed the problem, but requires a release for the builds in `aiida-core` to be fixed.
     * [Protocol: allow `load_profile` to detect when a "development" version is being used](https://github.com/aiidateam/aiida-core/issues/5290)
 * **AEP**
     * [**merged**] [AEP 006 Efficient object store for the AiiDA repository.](https://github.com/aiidateam/AEP/pull/11)
     * [**merged**] [AEP 007 AEP: Abstract and improve the node file repository.](https://github.com/aiidateam/AEP/pull/7)
     * [**open**] [AEP: Infrastructure to easily run shell commands through AiiDA.](https://github.com/aiidateam/AEP/pull/32) Updated the proposal with improved user interface and functionality
 * **Misc**
     * Based on the `shellfunction` AEP, I have made a plugin that can run a CWL workflow with AiiDA as a runner. It parses the CWL workflow definition and input YAML and dynamically generates the `shellfunctions` and executes them. This means that you can run a CWL workflow and have the full provenance power of AiiDA. Caveats: for now have only implementeda subset of the CWL spec, but I think this may be interesting to investigate further. Also not sure yet what the performance is going to be. Clearly quite a bit of overhead.

Francisco:
 * Trying to help with the CI failing issues.
 * **Profile locking mechanism ([PR-5270](https://github.com/aiidateam/aiida-core/pull/5270))**: gone over the general structure with Sebastiaan and it should be ok now. Waiting for the tests to be working again to add some for this feature and it should be ready for review.
 
Simon:
 * Updated the create-pull-request action as part of the test-install GA workflow ([#5289](https://github.com/aiidateam/aiida-core/pull/5294)).
 * Still working on refactoring `utils/dependency_management.py`.
 * Implemented and released [aiidalab-launch](https://github.com/aiidalab/aiidalab-launch/).

Marnik:
 * [v2.0] List/Dict: Add value property [[#5297](https://github.com/aiidateam/aiida-core/pull/5297)]

Jason:
 * The caching problem I mentioned last time that `finished[0]` `PhCalculation` is not correctly retrieved by caching when there are other `PwCalculation` which outputs different hash `RemoteData` https://github.com/aiidateam/aiida-core/issues/5178#issuecomment-996536222
 * I am still on finishing the [containerized code PR](https://github.com/aiidateam/aiida-core/pull/5250), and move the controllable double quote escape feature to https://github.com/aiidateam/aiida-core/pull/5280 which fix [using double quotes for the values in the `metadata.options.environment_variables` dict](https://github.com/aiidateam/aiida-core/issues/4836) issue, and add an extra commit on control quote behaviour of code command but require more discussion on in which level should this bash script quote escape behaviour be controlled.
 * aiida-prerequesites: add docker building for arm64 https://github.com/aiidateam/aiida-prerequisites/pull/38. May fix of https://github.com/aiidateam/aiida-core/issues/5292 


Giovanni:
* checked that the mypy issue was not due to the file name being `database.py` in disk-objectstore; PR reverted.
* Will have meeting with the `hyperqueue` developers with Marnik on Thu 20th at 10AM; if you are interested to join, please let me know
* Before the holidays: stress tested hyperqueue and in interaction with developers with requests for features (together with Marnik)
* (in Dec) checked PR by Jason (container code) and by Francisco (locking); happy to check again when they are ready
* Merged AEP 006 (updated with current state of disk-objectstore)
* Raise error/message when using too recent RabbitMQ version?

Chris:
* Debugged issue with Sqlalchemy -> Django migration, and applied tentative fix


Leopold:
* RC1 for Jan 15th still standing?
  * Result: Push out by 1-2 weeks
### Specific Agenda Items