# AiiDA Team Meeting 2023-12-14

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

[TOC]

### Present

* Marnik
* Jason
* Sebastiaan
* Miki

### Catch-up round

*Max. 3 minutes each*

Marnik:
* Next AiiDA-core days: topic suggestions?
* I've been all about that ["dogfooding"](https://en.wikipedia.org/wiki/Eating_your_own_dog_food)!

Jason:
* [Bump default SSSP version to v1.3 in protocol and make a minor **release**](https://github.com/aiidateam/aiida-quantumespresso/pull/994): using sssp v1.3 in QeApp is asked by Nicola, so the early the better. One thing to settle is after change the default pseudo family version in protocol, if the pseudo family not installed, the `PwBaseWorkChain.get_builder_from_protocol` will raise and ask for `aiida-pseudo install`. We can either fallback to old pseudo family installed or provide a more detail error message with what exact command should be run. But to make it well implemented the change may need to go to `aiida-pseudo` first, which will postpone the QeApp. I would propose to make a release anyway.
* Loose the hashing computing without include core version [#6215](https://github.com/aiidateam/aiida-core/pull/6215)

Sebastiaan:
* **Blocking release**:
* [Engine: Make process inputs in launchers positional](https://github.com/aiidateam/aiida-core/pull/6202): Should we deprecate passing inputs as keyword arguments or just keep it in addition to passing it as a dictionary for the `inputs` argument. I would vote to keep it:
* Advantages: don't have to deprecate functionality that is super common (especially now that deprecation warnings will be visible by default) and in some cases, the keyword argument notation is more readable.
* Disadvantage: there are now two ways of doing things.
* Various fixes and improvements related to setting up profiles thanks to excellent dog-fooding of MBx. Still some open question on `verdi profile delete`:
* `verdi profile delete` is now storage agnostic and will work for any storage backend. Main question is what the default behavior should be with regards to deleting the data.
* **Other importants changes**:
* [Make warn_deprecation respect the `warnings.showdeprecations` option](https://github.com/aiidateam/aiida-core/pull/6211): The option was disregarded in favor of the `AIIDA_WARN_v3` environment variable. By default, users were not seeing deprecation warnings. The option is now respected again (environment variable can still override) and users will see deprecation warnings by default. The warnings when importing the deprecated modules `aiida.orm.nodes.data.code.legacy` and `aiida.orm.nodes.data.upf` had to be removed because they were always shown, even when just importing `aiida`.
* [`CalcJob`: Fix MPI behavior if `withmpi` option default is `True`](https://github.com/aiidateam/aiida-core/pull/6218): The default of `metadata.options.withmpi` was not being respected.
* [ORM: Fix problem with detached `DbAuthInfo` instances](https://github.com/aiidateam/aiida-core/pull/6208): Was causing rare exceptions
* [CLI: Validate strict in `verdi config set caching.disabled_for`](https://github.com/aiidateam/aiida-core/pull/6197): It was possible to set values that don't correspond to existing entry points or importable modules, for example due to a typo, and the user would be confused as to why caching was not working. Validation is now strict and will raise if value is not importable.

Kristjan:
* For MC, I could use a release of aiida-core that has the fix https://github.com/aiidateam/aiida-core/pull/6134 but no pydantic 2.x (as aiida-optimade currently doesn't support it).
* im using d16792f
* In aiida-optimade, extras on many nodes are modified, and it can take a long time (days!). What's the most efficient way?

for node, in query.iterall():
    node.set_extra("abc", abc)

with get_manager().get_profile_storage().transaction() as session:
    for node in group.nodes:
        node.base.extras.set('a', 1)

Miki
* Working on StructureData [documentation](https://github.com/aiidateam/aiida-atomistic/blob/new_Data/docs/source/user_guide/structuredata/structuredata.md) (pro-implementation)
* user guide: almost done
* developer guide: work in progress

Xing:
* **Worktree GUI is here**. Worktree becomes more powerful when the user can see it! With this, I think the basic components of WorkTree is done.
* Frontend: React
* Backend: FastAPI
* Node viewer: [rete.js](https://retejs.org/)
* **Demo of AiiDA-WorkTree GUI**.
* worktree table
* worktree summary, log
* node viewer
* node detail
* node duration time
* node group
* daemon control

### Specific Agenda Items