# AiiDA Team Meeting 2020-12-16

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

[TOC]

### Present

* Leopold
* Giovanni
* Marnik
* Simon
* Sebastiaan
* Francisco
* Casper
* Flaviano

### Specific Agenda Items

* NumFOCUS monthly updates
* AiiDAlab paper

### Catch-up round

*Max. 3 minutes each*

Sebastiaan
* Releases:
* [`kiwipy==0.7.1`](https://github.com/aiidateam/kiwipy/blob/develop/CHANGELOG.md#v071) Forward port a critical bug that was fixed in `v0.5.5` but didn't make it in `v0.6.0` and up.
* [`plumpy==0.18.0`](https://github.com/aiidateam/plumpy/blob/develop/CHANGELOG.md#v0180) Depend on `kiwipy~=0.7.1`
* Pull requests:
* Database: fix bug in SqlAlchemy migrations [[#4602]](https://github.com/aiidateam/aiida-core/issues/4602)
* Config: do not overwrite when loaded and not migrated [[#4605]](https://github.com/aiidateam/aiida-core/issues/4605)
* Config: make writing to disk as atomic as possible [[#4607]](https://github.com/aiidateam/aiida-core/issues/4607)
* Daemon: replace deprecated classmethods of `asyncio.Task` in shutdown [[#4608]](https://github.com/aiidateam/aiida-core/issues/4608)
* CI: manually install `numpy==1.19.4` to prevent release candidate [[#4615]](https://github.com/aiidateam/aiida-core/issues/4615)
* CLI: add the `verdi database version` command [[#4613]](https://github.com/aiidateam/aiida-core/issues/4613)
* Dependencies: update requirement `kiwipy~=0.7.1`, without which existing installations break on `develop` [[#4629]](https://github.com/aiidateam/aiida-core/issues/4629)
* Engine: remote `with_persistence=False` from process function runner [[#4633]](https://github.com/aiidateam/aiida-core/issues/4633)
* `CalcJob`: improve testing and documentation of `retrieve_list` [[#4611]](https://github.com/aiidateam/aiida-core/issues/4611)
* **[OPEN]** `CalcJob`: add the option to stash files after job completion [[#4424]](https://github.com/aiidateam/aiida-core/issues/4424)
* **[OPEN]** Data: add plugin type `RemoteFolderData` and `RemoteStashData` [[#4627]](https://github.com/aiidateam/aiida-core/issues/4627)
* **[OPEN]** `RemoteData`: deprecate automatic opening of a transport [[#4637]](https://github.com/aiidateam/aiida-core/pull/4637)
* **[OPEN]** Implement the new file repository [[#4345]](https://github.com/aiidateam/aiida-core/issues/4345)
* To do:
* Finalize `CalcJob` stashing functionality which is to be released with `v1.6.0`
* Prepare the `release/2.0.0` branch and merge the new repository implementation

Francisco
* Released: [`aiida-core==1.4.4`](https://github.com/aiidateam/aiida-core/blob/v1.4.4/CHANGELOG.md) and [`aiida-core==1.5.2`](https://github.com/aiidateam/aiida-core/blob/v1.5.2/CHANGELOG.md)
* Fix on the dict incorrect raise error.
* Fix/improve on config file handling.
* SqlAlchemy: fix/improve some of the migration functionality.
* Manual installation of numpy in CI (temporary?)
* Question: was [issue 4590](https://github.com/aiidateam/aiida-core/issues/4590) about the bug in SqlAlchemy migrations solved or has this been "temporarily patched"?
* Pull Requests:
* Transfer Calcjob (beta) [[#4194]](https://github.com/aiidateam/aiida-core/pull/4194)
* Docs on caching [[#4546]](https://github.com/aiidateam/aiida-core/pull/4546) (next I'll start reviewing Marnik's PR)
* Next:
* Figure out how wildcards are being interpreted by the copy lists / transports (relevant for when modifying the copy of files by the engine, for example, to set up the intermediate folders in the target path).

Simon:

* Taken over role of sending out "NumFOCUS" updates until April 2021.
* The release of a numpy release candidate is breaking the Python 3.6 installation flow, because of a flaw in pymatgen's build (setup) implementation; reviewed related PR that adds a work-around to our CI setup ([#4615](https://github.com/aiidateam/aiida-core/pull/4615))

Marnik
* **[OPEN]** Docs: Add "How to extend workflows" section [[#4562](https://github.com/aiidateam/aiida-core/pull/4562)].
* QE - protocol PR's [[#632](https://github.com/aiidateam/aiida-quantumespresso/pull/632)], [[#635](https://github.com/aiidateam/aiida-quantumespresso/pull/635)].
* QE -`PwBaseWorkChain`: Add report on disabling bands sanity check [[#629](https://github.com/aiidateam/aiida-quantumespresso/pull/629)].
* **[OPEN]** QE - `PwRelaxWorkChain`: Run 'scf' calculation for RelaxType.NONE [[#634](https://github.com/aiidateam/aiida-quantumespresso/pull/634)]

Giovanni

* How do we address bugs in develop before 1.6?
* Discussion this morning (with Seb, Marnik, Francisco) on StashData - new "issues" came out on scalability when using "by default" StashData instead of RemoteData (if you submit a lot of calculations requiring upload, each of them will "block" one daemon worker). We should try to offload lengthy data movement (especially for StashData that is meant for mid to large amounts of data).

Casper:

- Finished the PR that adds a `POST` `/querybuilder`-endpoint ([#4337](https://github.com/aiidateam/aiida-core/pull/4337)).
**It still needs a review**.
- Starting development of an OPTIMADE gateway (private repository under my GitHub account).
The design will be created in collaboration with Simon.
It will be the basis for collated results based on a single OPTIMADE query to several databases at once.
Ideas from this gateway will be reused for an AiiDA-native OPTIMADE DB importer.

Leopold:
* renkulab: aiida is in [contributed project templates](https://github.com/SwissDataScienceCenter/contributed-project-templates)
i.e. you can now easily create an AiiDA environment on renkulab.io - this is in preparation of links from Materials Cloud Archive to explore AiiDA archives
* postpone workflow REST API discussion until January
* Chatted with Jan Janssen from pyiron - worked on creating conda packages for a [large number of simulation codes](https://github.com/jan-janssen/conda-forge-contribution)

Flaviano:
- I will help to review the POST querybuilder endpoint [#4337](https://github.com/aiidateam/aiida-core/pull/4337) from Casper.
- I adapted the aiida-defect for aiida v1.5.0.
- PDOS rebase, any update on that @7bnl0BbqTpCoS6HOr_siZA?
- AiiDA tutorial at ABC University

Chris
- Release of Quantum Mobile
- Updated AiiDALab integration and improved SLURM auto-resource configuration
- Releases now include a docker container build : https://hub.docker.com/r/marvelnccr/quantum-mobile
- Updated documentation, including user guide
- https://github.com/marvel-nccr/qm-notebooks to house jupyter notebook tutorials tested against a specific version of quantum mobile (in branches). Can be used for tutorials