👌 IMPROVE: Use the aiida-pseudo package for installing pseudos

[giovannipizzi]

This would avoid to run these lines (see #214):

mkdir sssp_pseudos
wget 'https://archive.materialscloud.org/record/file?filename=SSSP_1.1_PBE_efficiency.tar.gz&record_id=23&file_id=d2ce4186-bf76-4e05-8b39-444b4da30273' -O SSSP_1.1_PBE_efficiency.tar.gz
tar -C sssp_pseudos -zxvf SSSP_1.1_PBE_efficiency.tar.gz
verdi data upf uploadfamily sssp_pseudos 'SSSP' 'SSSP pseudopotential library'

@sphuber is the package ready? What would be the equivalent commands? @chrisjsewell is it already in the quantum mobile?

[chrisjsewell]

is it already in the quantum mobile?

Not at present. This relates to marvel-nccr/ansible-role-aiida#35

[sphuber]

It currently is working, see master branch: https://github.com/aiidateam/aiida-pseudo/commits/master
But I haven't released it yet, because I haven't had the time to discuss with other developers about the design/naming choices etc. Also some advanced functionality that was in aiida-sssp, i.e. to automatically get the cutoffs for a given structure, have not yet been ported. Also, depending on how it is used, it might require an update of aiida-quantumespresso.

[chrisjsewell]

I believe the answer is no then for the coming tutorial, so I've changed the name of this issue as a reminder for the next tutorial

[ltalirz]

Would people agree to replace these 4 commands with a simple import?

verdi import -n "https://archive.materialscloud.org/record/file?file_id=2a59c9e7-9752-47a8-8f0e-79bcdb06842c&record_id=23&filename=SSSP_1.1_PBE_efficiency.aiida"

Perhaps this section 2.2.4 can also be deleted entirely and the pseudopotential import moved to a place where it is needed (not sure people need to see this before starting to run their first calculation).

[sphuber]

That will import the pseudos, but that won't work with the rest of the tutorial. The tutorial relies on a group of type core.upf existing with the name sssp_pseudos, but the import will create just a group with a randomly generated name and of type core.import. You can use -G sssp_pseudos to get the correct name, but you cannot influence the type. This is important because for example the command in section 3.4.2. will then not show any families. So unfortunately, we cannot simplify this at the moment

[ltalirz]

Ok, thanks for the clarification.

[mbercx]

Indeed, very important to check this. @ramirezfranciscof I think this will be done first in the "Running calculations" section?

[ltalirz]

pseudo setup via aiida-pseudo was added in https://aiida-tutorials.readthedocs.io/en/tutorial-2021-intro/sections/running_processes/basics.html#structure-and-pseudopotentials