[New Container] Workflow

[jan-janssen]

@liamhuber As we already prepare a series of examples for the up-coming ADIS workshop, it would be great to also create a Docker Container for the new workflow environment so people can test it as part of the Material Digital Cloud.

[liamhuber]

I can do this on Monday, but I'm not convinced it's an efficient use of Human Resources on a tight schedule since I will also need to learn how.

Also, aren't these containers supposed to contain all the requirements for the notebooks they're associated with? In that case I guess we need to pull in @samwaseda in case he has any requirements in mind beyond pyiron_workflow.

Lastly I'm not familiar with the Materials Digital Cloud; just from the name it sounds like a nice use-case, but if it's wrapping up extra implicit requirements/expectations, I'll need more explicit context.

[mbruns91]

I absolutely agree, a pyiron_workflow container is a must-have for the PMD and is also nice for MatWerk!
I'm super sorry, but I can't take care of that before Tuesday. I took a day off for today because I have some private stuff to do. However, I'm glad to work on this tomorrow, although that might be too late for the ADIS workshop.

However, as a potential workaround for the workshop, I want to point out, that inside our containers, a user can always mamba install -c <channel> <packages>. So if there is really interest in trying pyiron_workflow, it should be installable e.g. in a pyiron_base or pyiron_atomistics container without to much trouble due to dependencies.

[liamhuber]

As discussed in the meeting today, this is a goal for post-ADIS workshop -- i.e. there is no time pressure. I'm happy to let you take care of it, @mbruns91, but I am also curious to learn how. Maybe you could ping me as reviewer on what you do so I can start to pick up the gist of things?

[jan-janssen]

It should be reasonably simple, I have an example here how to add a new container for the CMTI production environment #137

[liamhuber]

It should be reasonably simple, I have an example here how to add a new container for the CMTI production environment #137

Perfect. Yeah, I think I see immediately how to adapt that for _workflow 👍

[niklassiemer]

Workflow is now also available in the mpie_cmti environment

[mbruns91]

Thank's for pinging this here again. I have quite some stuff on my agenda at this point, I plan to set up all those new container images until end of march.