# AiiDA Team Meeting 2022-12-06

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

[TOC]

### Present

* Giovanni
* Marnik
* Chris
* Jusong
* Kristjan
* Francisco
* Sebastiaan

### Catch-up round

*Max. 3 minutes each*

Sebastiaan
* **Releases**:
* [`plumpy==0.21.1`](https://github.com/aiidateam/plumpy/releases/tag/v0.21.1): Bug fix, allowing process to go to excepted state during transition to terminal state
* [`plumpy==0.21.2`](https://github.com/aiidateam/plumpy/releases/tag/v0.21.2): Python 3.11 support (`aiida-core` currently uses `v0.21` because `v0.22` has significant changes that require more work before being merged. See #5732)
* [`plumpy==0.22.1`](https://github.com/aiidateam/plumpy/releases/tag/v0.22.1): Python 3.11 support
* [`kiwipy==0.7.7`](https://github.com/aiidateam/kiwipy/releases/tag/v0.22.1): Python 3.11 support (`aiida-core` currently uses `v0.7` because `v0.8` has significant changes that require more work before being merged. See #5732)
* [`kiwipy==0.8.3`](https://github.com/aiidateam/kiwipy/releases/tag/v0.22.1): Python 3.11 support
* [`archive-path==0.4.2`](https://github.com/aiidateam/archive-path/releases/tag/v0.4.2): Python 3.11 support
* [`circus==0.18.0`](https://github.com/circus-tent/circus/releases/tag/0.18.0): DevOps and Python 3.11 support
* **Merged PRs**:
* CLI: Add short option names for verdi code create [[#5799]](https://github.com/aiidateam/aiida-core/pull/5799)
* CLI: Add the `-h` short-hand flag for `--help` to `verdi` [[#5792]](https://github.com/aiidateam/aiida-core/pull/5792)
* Dependencies: Add support for Python 3.11 [[#5778]](https://github.com/aiidateam/aiida-core/pull/5778)
* `WorkChain`: Protect public methods from being subclassed [[#5779]](https://github.com/aiidateam/aiida-core/pull/5779)
* Process: properly cleanup when exception in state transition [[#5697]](https://github.com/aiidateam/aiida-core/pull/5697)
* Process: Update outputs before updating node process state [[#5813]](https://github.com/aiidateam/aiida-core/pull/5813)
* Plugins: Add `aiida.storage` to `ENTRY_POINT_GROUP_FACTORY_MAPPING` [[5798]](https://github.com/aiidateam/aiida-core/pull/5798)
* `StorageBackend`: Add the initialise method [[#5760]](https://github.com/aiidateam/aiida-core/pull/5760)
* `PsqlDosMigrator`: refactor the connection handling [[#5783]](https://github.com/aiidateam/aiida-core/pull/5783)
* `PsqlDosMigrator`: Remove hardcoding of table name in database reset [[#5781]](https://github.com/aiidateam/aiida-core/pull/5781)
* `StorageBackend`: Remove `recreate_user` from `_clear` [[#5772]](https://github.com/aiidateam/aiida-core/pull/5772)
* Fixtures: Modularize fixtures creating AiiDA test instance and profile [[#5758]](https://github.com/aiidateam/aiida-core/pull/5758)
* `verdi run`: Do not add `pathlib.Path` instance to `sys.path` [[#5810]](https://github.com/aiidateam/aiida-core/pull/5810)

* **Open PRs**:
* Ensure that `ProcessNode.get_builder_restart` fully restores all inputs including `non_db` ones [[#5801]](https://github.com/aiidateam/aiida-core/pull/5801)
* `QueryBuilder`: Fix exception when storing nodes or groups within `iterall` [[#5804]](https://github.com/aiidateam/aiida-core/pull/5804)
* Process functions: Restore support for dynamic nested input namespaces [[#5808]](https://github.com/aiidateam/aiida-core/pull/5808)
* Replace unnecessary use of `aiida_profile_clean` [[#5814]](https://github.com/aiidateam/aiida-core/pull/5814)
* Dependencies: Update requirement `spglib~=2.0` [[#5815]](https://github.com/aiidateam/aiida-core/pull/5815)
* Dependencies: Update requirements for `kiwipy` and `plumpy` [[#5732]](https://github.com/aiidateam/aiida-core/pull/5732)

Jason:
* AiiDAlab
* `aiidalab-docker-stack` update to AiiDA 2.1.2 and using latest `jupyter/minimal-notebook` base image where the new jupyterhub is supported.
* Discussion on how to manage the [conda/pip hybrid enviroment on AiiDAlab](https://github.com/aiidalab/aiidalab-docker-stack/issues/343). The problem now is that we have a `~/.local` to store packages installed by user using pip but the python environment create by mamba and aiida-core version is pinned by mamba.
* `aiida-code-registry` with three version of computers/codes database, [PR#77](https://github.com/aiidateam/aiida-code-registry/pull/77), approved but not merged and the example is https://unkcpz.github.io/aiida-code-registry/
* Hackathon
* feedback: (coffee break with food 🙉)
* Issue open for [notes/general improvements of usability](https://github.com/aiidateam/aiida-core/issues/5816). Not convert to separated issues yet, since some are very general and may not proper to kept in aiida-core repo. A discussion is needed on the all in one centralized community platform.
* SSSP v1.2 is ready at https://archive.materialscloud.org/record/1508, need to have aiida-pseudo updated to support it.

Chris:
* Reviewing stuff
* Type checking now opt-out; already caught bugs, and ones to fix in e.g. new codes modules

Marnik:
* Nothing much to report on the AiiDA-core front, mostly been focussing on testing SIRIUS and preparing for the LUMI-G run.

Francisco:
* Focusing on the AURORA app for now (presentation of results yesterday, mostly related to features of the GUI of the APP).
* Discussion on common language for workflow design (Gian-Marco Rignanese's Group).

Kristjan:
* ACWF web app updates:
* Hosted: https://acwf-verification.materialscloud.org
* python script for data preparation and parsing, speeds up loading
* Working on https://mc3d.materialscloud.org

Giovanni:
* discussion of roadmap
* MARVEL report
* Wrap-up tutorial?

### Specific Agenda Items