---
# System prepended metadata

title: AiiDA Team Meeting 2021-06-16
tags: [team meetings]

---

# AiiDA Team Meeting 2021-06-16

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

[TOC]

### Present

* Leopold
* Simon
* Chris
* Sasha
* Francisco
* Giovanni
* Flaviano
* Sudarshan
* Casper
* Louis

### Catch-up round

*Max. 3 minutes each*

Simon:
 - Reviewed PR for revising the conda installation instructions ([#4986](https://github.com/aiidateam/aiida-core/pull/4986))
 - Implemented CI/CD flow to automatically release latest develop version of specific AiiDAlab apps on dedicated development deployment.

Leopold:
 - GSOC:
   - noticed that AiiDA REST API's way of specifying filter values (?mtime<...&) is not compatible with OpenAPI standard (need: ?parameter=value&...) [issue](https://github.com/aiidateam/aiida-restapi/issues/16)

Francisco
 * AiiDA virtual tutorial
     * New section about troubleshooting calculations (subsection of the calculation module) [here](https://github.com/aiidateam/aiida-tutorials/pull/353).

Sudarshan
* AiiDA-ASE works for at least the latest version of GPAW

Giovanni
* Worked on new [aiida-submission-controller](https://github.com/giovannipizzi/aiida-submission-controller) package : allows to submit in batches (and suggests a specific way of working using groups, extras, ...). Feedback welcome (for now I will suggest to use this for the common workflows). OK to move to aiidateam already?
* Found a few issues when running common workflows
    * In particular (but this might be common-workflow related): if we want to "merge" rather than completely replace a subport when submitting a sub-process, is there a simple but general way to do it? See e.g. [this issue](https://github.com/aiidateam/aiida-common-workflows/issues/206) and the related AiiDA-core issue mentioned there.
* Comment of funding sources: it might be harder (in CH, in the future) to get funding for AiiDA if it becomes too general and disconnected from a scientific field (does not mean that we cannot make it more general, but we should always keep materials science as a central focus)
* Tutorial: didn't start working on it yet, I'll try to do my best to do it before holidays

Flaviano
* AiiDA-Tutorial: Working on new Workflow section
* Effective Mass workchain:
    * Function to receive a BandsData and return max/min of the valence and conductance bands.
    * Function to fit a tensor from a band calculation on a grid.
    * TODO: Write the AiiDA workchain to automate the process.
    * Leo: just checking you're aware of [this](https://asr.readthedocs.io/en/latest/src/generated/recipe_asr.emasses.html#recipe-asr-emasses) (Flav: I was not, but I'll check it out.)

Sasha
* Disabled docker autobuild for all our repositories.
* Move docker autobuild functionality to github actions:
    * aiida-prerequisites (To be moved to GitHub actions).
    * aiida-core (To be moved to GitHub actions).
    * aiida-restapi-container (To be deleted?). Pinging Leo. Decision: to archive.
    * aiida-docker-base (Repository to be deleted?). Decision: to delete.
    * aiida-docker-stack (Repository to be deleted?). Decision: to delete.
    * aiida_core_base (No repository attached, to delete?). Decision: to delete.
    * torquessh_base (Repository to be deleted?). Pinging Giovanni. Decision: Giovanni will move it to his own GitHub account, dockerhub repo will be deleted.



Casper
- Updating `aiida-optimade` to the latest upstream `optimade` version.
    - There have been some fundamental changes in parts.
    - Should make it easier going forward, since much code should be able to be relegated to the upstream `optimade` package.
- Got the fix for the migration to the object store merged (very minor fix only relevant for edge cases where one is migrating an old test profile/profile used for testing) ([#4954](https://github.com/aiidateam/aiida-core/pull/4954)).
- Concerning OPTIMADE:
    - Workshop last week.
    - Jens Jørgen Mortensen (DTU) wants to create a similar package as `aiida-optimade` for ASE.
      He might develop a filter transformer directly for SQL, which may be interesting for speed reasons in `aiida-optimade` as well.
    - Submitted a JOSS paper (main author Matthew Evans and myself) concerning the `optimade` package and the [`optimade-python-tools`](https://github.com/Materials-Consortia/optimade-python-tools) repository.
- INTERSECT:
    - As being invited to a meeting by Flaviano, we discussed speed issues concerning queries with the REST API, but it should be solved with the "new" `/querybuilder` endpoint.
    - They have a need to be able to have better speed when querying AiiDA.
      This is a general issue for any (G)UI front-end for AiiDA and is even an issue for the OPTIMADE servers - the difference in speed is apparent when comparing with Materials Project, who implements a "vanilla" `optimade` server with a dedicated MongoDB back-end. [Chris: https://github.com/aiidateam/aiida-restapi/issues/10 benchmarking/profiling]
- Concerning the speed:
    - GP & CWA discussed creating a cacheing layer between AiiDA and the end user. This work has already (sort of) begun, since `aiida-optimade` supports the use of a MongoDB, which hosts the calculated OPTIMADE fields from any AiiDA DB. However, to make it a cacheing layer, it should periodically update the MongoDB depending on changes in AiiDA (in the background). Some clever indexing still has to be made as well as size considerations.

Chris
- aiida-restapi:
  -  Implemented most of initial structure, to allow Ninad to move forward with it: see https://aiida-restapi.readthedocs.io/en/latest/user_guide/graphql.html
    -  [GP] Did you check already what Tiziano presented in the coding week? https://github.com/dev-zero/aiida-graphql
  -  Changing name, possibly (aiida-webserver or aiida-webapi)
- aiida-core:
  - Merged [#4730](https://github.com/aiidateam/aiida-core/pull/4730): Allow numpy arrays to be serialized on process checkpoints
  - 🐛 FIX: Initialising a Node with a User [#4977](https://github.com/aiidateam/aiida-core/pull/4977)
  - Discussion on dropping django backend: agreement in principle to go ahead ([#4985](https://github.com/aiidateam/aiida-core/pull/4985))
    - will now start looking into unit tests to confirm parity of schemas
  - Coming week:
    -  Get PRs merged
    - "maximum recursion depth reached" when submitting ~200 workchains [#4876](https://github.com/aiidateam/aiida-core/pull/4876)

### Specific Agenda Items

AiiDA Virtual Tutorial 2021:
 - Everybody aware of what issues are assigned to them? (see critical ones [here](https://github.com/aiidateam/aiida-tutorials/issues?q=is%3Aopen+is%3Aissue+label%3Apriority%2Fmission-critical))
 - Everybody aware of the procedure for the PR's and reviews? (check notes [here](https://docs.google.com/document/d/1NJdZHWK8uWjc7i6byFcOTsfde-wZxkysfsCx4NT8jUk/edit#heading=h.5xesj06tq2uq))
 - Any other questions?