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aiidateam / aiida-code-registry

Registry of simulation codes and computers for easy setup in AiiDA.
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✨ NEW: Add AiiDA v2.X support for `eiger` #80

Open mbercx opened 1 year ago

mbercx commented 1 year ago

Just updated the Eiger computer and code setup files for a bunch of QE codes. Tested in the field, except for the configuration. Still a draft PR for this reason, as well as the fact that we should probably have a separate configuration directory for v2.X computers. For codes I think it's a good idea to have different folders for the different types, which I already integrated here.

@yakutovicha what do you think? From an AiiDAlab infrastructure point of view, how would you provide support for v1 & v2?

yakutovicha commented 1 year ago

Still a draft PR for this reason, as well as the fact that we should probably have a separate configuration directory for v2.X computers.

We discussed that some time ago and agreed to provide a migration tool instead.

Pinging @unkcpz in case he has anything to add here.

mbercx commented 1 year ago

Ah, sorry, was still also in a draft state because I was playing around with it. Basically I constantly have to create new projects and wanted to stop copying my YAML files and see if I can get a good flexible setup via the code registry instead.

We discussed that some time ago and agreed to provide a migration tool instead.

You mean for AiiDAlab, right? But don't we also just want "regular" users to use the registry?

unkcpz commented 1 year ago

You mean for AiiDAlab, right? But don't we also just want "regular" users to use the registry?

The migration script is provided in this repository to give two versions of JSON database for AiiDAlab use cases. @mbercx you are correct about this. I think since we gradually at the last stage of moving everything to v2, for this repo it makes more sense to having yaml file in v2 style and generate v1 format backward.

want "regular" users to use the registry?

This becomes a barrier to use even. how many users on Earth are actually using it to set up? This is also a very key point for usability. The current structure didn't provide convenience but more confusion in my sense.

For this PR itself, I think @mbercx you can just keep using the v1 format as other setups. In AiiDAlab then it can be founded and "potentially" be used.

P.S I have a very clear developing path how to support the template for code/computer setup and also having it used in AiiDAlab (which should be even more flexible and easy to support). It requires at least 0.5 person month of work approximately, let's see when I can find time to start that.

mbercx commented 1 year ago

It indeed isn't practical. ^^ I was thinking of integrating the registry with the aiida-project tool I was playing around with, see:

https://github.com/aiidateam/aiida-project/issues/1

Of course there I could also use this migration script. We should perhaps discuss how to integrate these efforts. I agree that perhaps we should invert the migration approach though, i.e. provide the YAML files for v2 and allow the script to downgrade them.

P.S I have a very clear developing path how to support the template for code/computer setup and also having it used in AiiDAlab (which should be even more flexible and easy to support). It requires at least 0.5 person month of work approximately, let's see when I can find time to start that.

Great! Happy to discuss this. I think having an easily accessible and smooth functioning registry will help a lot with making things easier for new users within our HPC ecosystem.

superstar54 commented 1 year ago

Please also add code for dos. Thanks!