# AiiDA Team Meeting 2021-03-10

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

[TOC]

### Present

* Casper
* Simon
* Chris
* Sasha
* Francisco
* Flaviano
* Sebastiaan
* Marnik

### Catch-up round

*Max. 3 minutes each*

Participant:
* Item

Chris

* 1.6 nearly there!
* Merged PRs:
* 🐛 FIX: `Task.cancel` should not set state as EXCEPTED (#4792)
* 👌 IMPROVE: Catch state change broadcast timeout (#209)
* 👌 IMPROVE: add type checking for aiida/orm/nodes/process (#4772)
* 👌 IMPROVE: Add 'exception' to projection mapping (#4786)
* 👌 IMPROVE: add broker_parameters to config schema (#4785)
* 🐛 FIX: `get_pymatgen_version` (#4796)
* Planned Work:
* 🐛 FIX: `DuplicateBroadcastSubscriber` exceptions (stopping processes after a worker loses connection to RMQ)
* 🐛 FIX: Workchain run + CTRL-C
* 🐛 FIX: Memory leaks (garbage collection)
* 🧪 TESTS: convert `AiidaTestCase` -> pytest
* Helping to get new object store PR merged!

Leopold:
* NumFocus has been selected as GSOC 2021 organization. We can now start to advertise the possibility to participate on all channels (twitter, facebook, psi-k mailing list, aiida.net, marvel, max, **personal contacts**) [please edit to add your ideas / people/ groups who might be interested]
* Repository testing: seb, are you going to look into the `quicksetup` issue?

Marnik:
* **Open PR's**:
* `verdi calcjob gotocomputer`: Add proxy command [[#4761](https://github.com/aiidateam/aiida-core/pull/4761)] - Still have to fix test.
* Docs: Add "How to extend workflows" section [[#4562](https://github.com/aiidateam/aiida-core/pull/4562)] - I thought this was actually merged. :sweat_smile: Francisco just needs to sign off on the final reorganisation, then I'll rebase and merge.
* Add `verdi group move-nodes` command [[#4428](
https://github.com/aiidateam/aiida-core/pull/4428)] - PR is good to go, just have to add tests for new API.
* **Pinky-swear promises**:
* Once [[#4424](https://github.com/aiidateam/aiida-core/pull/4424)] is merged, I will write the stashing docs. 🤙
EDIT: It is merged! So will write docs soon!
* Agenda item: AiiDA July tutorial

Simon:

* pymatgen pushed an incompatible release [[#4797](https://github.com/aiidateam/aiida-core/issues/4797)]
* Need for a slight revision of the dependency update flow [[#4799](https://github.com/aiidateam/aiida-core/issues/4799)]
* NF newsletter
* GSoC project
* 1.6 release

Casper:

- AiiDA-OPTIMADE.
- Further updates to support having a MongoDB, mainly updating automatic deployment via Docker-Compose.
- Several updates to the upstream OPTIMADE Python tools package concerning minor schema and dependency updates.
- **NB: Materials Cloud stuff** When deploying the MongoDB backend for Materials Cloud for a very large DB (4+ million Nodes/documents), even with proper indices it's still quite slow with the resources available on the `dev-aiida` machine.

Sasha:

- didn't work on AiiDA core.
- aiida-cp2k plugin update bands structure parser [#126](https://github.com/aiidateam/aiida-cp2k/pull/126) (reviewed, contributed).
- aiida-common workflows fast protocol fix [#160](https://github.com/aiidateam/aiida-common-workflows/pull/160).

Francisco

- **Command `play all` only affects active processes (PR [#4753](https://github.com/aiidateam/aiida-core/pull/4671)):** Just merged.
- **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. Already reviewed by Sebastiaan, should we wait for Giovanni (busy, maybe on the weekend)
- **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.
- Re advice on graphs: not much, he is more into specific cases.
- Re AiiDA dissemination: they were interested in the code but not sure if it is useful for their common use cases, but they may want a presentation showcasing the usage and features (with materials science example).

Flaviano:

- Nothing to declare.

Sebastiaan:
* Merged PRs
* `CalcJob`: add the option to stash files after job completion [[#4424]](https://github.com/aiidateam/aiida-core/pull/4424)
* Docs: fix the citation links on the index page [[#4800]](https://github.com/aiidateam/aiida-core/pull/4800)
* Open PRs
* New file repository implementation [[#4345]](https://github.com/aiidateam/aiida-core/pull/4345)
Gotten feedback from Leopold that tested the efficiency of the archive migration. This takes quite a lot of time and disk space, but it is not immediately obvious how to improve this. Also reported a bug when trying to create a new profile with a Django backend where migration 47 excepts. This is really weird since creating new profiles is done during the unit tests which pass. Still need to investigate this.

### Specific Agenda Items

Public service announcement: MARVEL review meeting after AiiDA meeting today.

Marnik - AiiDA tutorial:
* Currently planned for 6-9 July.
* Francisco and I will take lead, who else wants to join for organisation (Flaviano? :grin:)?
* Pandemic still all the rage: stick to virtual format?
* If virtual: Double the sessions again to allow all time zones to participate?
* Discuss possiblity of spreading out tutorial.
* Organise some "Tutorial days" (in May?) to work on tutorial material.
* Simon: Maybe we can also add AiiDAlab demo.

Suggestions:
* Flaviano: Ask participants ~1 month after the tutorial whether they are still using AiiDA (for what / if not, why not)?
(or just write now to the participants from last year)
* Leo: instead of spreading tutorial out over several weeks, could also consider moving the "day off" e.g. to wednesday
* Sasha: make sure you have a recording of the whole tutorial