# AiiDA Team Meeting 2020-10-21

###### tags: `team meetings`
###### time: 4pm CET ([timezone]( https://arewemeetingyet.com/Zurich/2020-10-21/16:00/AiiDA-Team-Meeting))

[TOC]

### Present

* Casper
* Leopold
* Simon
* Giovanni
* Flaviano
* Francisco
* Sasha
* Chris
* Sebastiaan

### Catch-up round

*Max. 3 minutes each*

Leopold:
* **Usability**: It may be useful to set up a Github repo that sets up a "canonical" AiiDA setup for THEOS (with relevant codes on CSCS, EPFL, ... already configured)
Here is what we did for the LSMO:
* https://github.com/lsmo-epfl/aiida-lsmo-setup
* https://github.com/lsmo-epfl/aiida-lsmo-codes
* **Maintenance**: Update of AEP statuses https://github.com/aiidateam/AEP/issues/22
* **Docs**: Samuel Poncé mentioned that the howto on CalcJob development takes the example of summing two numbers while the plugin cutter is about computing the difference between two files, which can be confusing
https://github.com/aiidateam/aiida-core/issues/4473
* **Usability**: Group extras were announced with 1.4.0 but are currently not ex/importable (?) https://github.com/aiidateam/aiida-core/pull/4328
This is something we would really like to use in the LSMO but cannot if export/import is not available.
Is this difficult to fix? I could have a look at this.
* **Docs**: Added several updates to the sharing/REST API docs
* Quantum Mobile/AiiDAlab meeting: if there is something to report, let me know

Marnik:
* Open PR's:
* **Usability**: Add `--delete-nodes` flag to verdi group delete ([#4425](https://github.com/aiidateam/aiida-core/pull/4425))
* **Usability**: Add `verdi group move-nodes` command ([#4428](https://github.com/aiidateam/aiida-core/pull/4428#pullrequestreview-510337360)).
Question on behaviour or removing nodes from a `Group`: currently there is no warning in case the node the user is trying to remove is not in the `Group`. ([#4438](https://github.com/aiidateam/aiida-core/issues/4438))
* **Docs**: Move data types to Topics section ([#4469](https://github.com/aiidateam/aiida-core/pull/4469)).
* Issue:
* **Docs:** How to extend workflows ([#3993](https://github.com/aiidateam/aiida-core/issues/3993)).
* Question:
* What to discuss: Only AiiDA-related, or `aiida-core` related?

Simon:
* Report on *Quantum Mobile AiiDAlab integration* meeting
* In progress:
* **Usability**: Enabling compatibility with Python 3.9 still ongoing, standard installation with pip + conda now possible; extras still failing ([#4301](https://github.com/aiidateam/aiida-core/pull/4301)).
* **Docs:** Revised the documented AiiDA "Get started" flow ([#4496](https://github.com/aiidateam/aiida-core/pull/4496)).

Giovanni:
* presentations by me tomorrow @ [HPC-ch](https://indico.psi.ch/event/8220/)
* Reviewed a number of PRs for the docs days
* Discussed with Sebastiaan a few AiiDA-QE PRs, in particular a long-standing PR [#455](https://github.com/aiidateam/aiida-quantumespresso/pull/455) fixing and improving the `cp.x` plugin support.
* Nicola says that `aiida-pseudo` is a bit too general, maybe should have been `aiida-pseudo-families` (unless we put in it also e.g. workflows for pseudos at some point) - anyway the general comment is to be careful when accepting very general names in the AiiDA registry as this can create problems in the future.

Casper:
* **Docs**: Reviewed PRs by @nnmOmSLLTKymjzpfuwixfA related to "How to share data" ([#4493](https://github.com/aiidateam/aiida-core/pull/4493), [#4458](https://github.com/aiidateam/aiida-core/pull/4458)).
* **Docs**: Moved some documentation to the wiki [#4490](https://github.com/aiidateam/aiida-core/pull/4490).
* **Usability**: Currently implementing tests for the addition of POSTing `QueryBuilder.queryhelp` JSON to the REST API [#4337](https://github.com/aiidateam/aiida-core/pull/4337).

Chris:
* **Usability**: Major updates to Quantum Mobile
* Large re-write of the build process, to streamline process using tox and ansible [#131](https://github.com/marvel-nccr/quantum-mobile/pull/131)
* Incorporates and deprecates https://github.com/marvel-nccr/quantum-mobile-cloud-edition
* Consolidated documentation into: https://quantum-mobile.readthedocs.io
* Full build CI in GH actions
* Begun moving all roles to GH actions and fixing some bugs
* Fixed and released BigDFT role
* All ready for aiida-core v1.4.2 release, except aiidalab
* **Archive AEP**
* Updated AEP to address reviews [#21](https://github.com/aiidateam/AEP/pull/21)
* Refactored export code to decouple data gathering (from postgres) and writing of data to the archive, and to invert the control of the process such that the archive writer is passed with the gathered data, rather than gathering it itself (also typing!) [#4446](https://github.com/aiidateam/aiida-core/pull/4446) and [#4448](https://github.com/aiidateam/aiida-core/pull/4448)
* Added preliminary benchmarking to aiida-archive (time and memory)
* **Documentation**
* Upgraded all packages in aiida-core `docs` extra (sphinx v2 -> v3) [#4470](https://github.com/aiidateam/aiida-core/pull/4470)
* Added redirects [#4457](https://github.com/aiidateam/aiida-core/pull/4457) and page-not-found [#4478](https://github.com/aiidateam/aiida-core/pull/4478) sphinx extensions, to deal with broken links due to the the documentation revamp
* Writing externals/engine page (PR imminent!)

Flaviano:
* AiiDA-Post on Github

Francisco
* **Docs:** Open PRs
* [Get Started Flow](https://github.com/aiidateam/aiida-core/pull/4496): by Simon, I'll review once it is ready.
* [RestAPI - query instructions](https://github.com/aiidateam/aiida-core/pull/4493): by Leopold, reviews by Casper (close to being merged).
* [RestAPI - extending it](https://github.com/aiidateam/aiida-core/pull/4492): by Leopold, reviews by Francisco (Giovanni?).
* [General - Serve a custom 404 page](https://github.com/aiidateam/aiida-core/pull/4478): by Chris, reviews by Giovanni, Sebastiaan, Dominik (**approved, need to fix perhaps**).
* [Topics - Scheduler Plugins](https://github.com/aiidateam/aiida-core/pull/4476): By Sasha, reviews by Sebastiaan (awaiting review).
* [Topics - Data types](https://github.com/aiidateam/aiida-core/pull/4469): By Marnik, **ready to merge**.
* **Docs:** Remaining to-dos
* Old issue on workchain advanced usage [#1927](https://github.com/aiidateam/aiida-core/issues/1927) (**review by Marnik**)
* Old issue on misc corrections [#2479](https://github.com/aiidateam/aiida-core/issues/2479)
* Caching issues [2549](https://github.com/aiidateam/aiida-core/issues/2549) and [4472](https://github.com/aiidateam/aiida-core/issues/4472) (**Needs to be checked, TBD**)
* [Add redirects](https://github.com/aiidateam/aiida-core/pull/4477): by Chris, reviews by Francisco (open PR but this is one of the last things to merge).
* Presentations by me tomorrow @ [SRDD](https://www.dlcm.ch/swiss-research-data-day-2020)
* Recently merged a PR so that the copy lists can create intermediate folders ([#4416](https://github.com/aiidateam/aiida-core/pull/4416)); apparently now there is a problem with how some codes use this lists (problem with how PpCalcJob does parent_folder, but not PwCalcJob):
* This is **OK** (notice asterisc):
(SRC: "./out/\*" => TGT:"./out/")
* This is **NOT**:
(SRC: "./out/" => TGT:"./out/")
* This **IDK**:
(SRC: "./out" => TGT:"./out/")
(SRC: "./out/\*" => TGT:"./out")
(SRC: "./out/" => TGT:"./out")

Sasha:
* Documentation on creating new scheduler PR: ([4476](https://github.com/aiidateam/aiida-core/pull/4476)). Waiting for the review.
* Moved custom transport documentation PR: ([4465](https://github.com/aiidateam/aiida-core/pull/4465)). Merged.
* Quantum Mobile - AiiDAlab meeting
* Possible solutions for proper QM/AiiDAlab merging:
* [preferable] Adding a possibility to run multiple AiiDAs that are working in different environments.
* Allowing for AiiDA to "see" plugins in different virtual environments.
* Investigate ansible-container integration.
* Investigation of the ssh issues with cscs supercomputers. Suggestion is to use `ProxyJump` for now.
* Question about aiida-pseudos: can add a jupyter widget to select pseudos there?
* Modify cp2k to handle the issue with different exceptions of `orm.Dict` object ([4454](https://github.com/aiidateam/aiida-core/issues/4454)); Preparing a new release.

Sebastiaan:
* Reviewed various PRs for the documentation days and also wrote some:
* [Docs: add "How to install plugins" section](https://github.com/aiidateam/aiida-core/pull/4468)
* [Docs: add "How to interact with AiiDA" section](https://github.com/aiidateam/aiida-core/pull/4475)
* [Docs: move the "Daemon as a service" section](https://github.com/aiidateam/aiida-core/pull/4481)
* [Docs: move the cookbook to its own how-to page](https://github.com/aiidateam/aiida-core/pull/4487)
* [Docs: move list of public API to the "Reference" section](https://github.com/aiidateam/aiida-core/pull/4489)
* [Docs: add the "How to explore the provenance graph" section](https://github.com/aiidateam/aiida-core/pull/4491)
* Discussed with Giovanni and improved the repository/database migrations for new repository implementation. Few minor touches remain, but then ready to start testing on production-size databases.
* `plumpy` and `kiwipy`: removed Python 3.5 support, added Python 3.9 support and use f-strings. No releases yet.
* Released `aiida-quantumespresso==3.2.0`
* Released `aiida-quantumespresso==3.2.1`
* Released `aiida-pseudo==0.1.0`
* Implemented support for Psf and Psml pseudo potential formats in `aiida-pseudo`

### Specific Agenda Items