👌 PseudoPotentialData: Improve string representation

[mbercx]

The PseudoPotentialData is currently missing a get_description method, which means this returns the default empty string derived from the Node class. The default __repr__ method also does not show one of the most important attributes of the PseudoPotentialData class: the element it represents.

Here we add the __repr__ and get_description methods to the PseudoPotentialData class. Although these could (and perhaps should) serve a different purpose, we don't want users to be confused when they see a difference between:

• the pseudos dictionary returned by builder.pseudos, which uses __repr__.
• The __repr_pretty__ method of the ProcessBuilder, which uses get_description for Node objects.

Hence, we make them return the same output by having the get_description method call repr. For the contents, we choose to add:

• The class name, so they can see the type of pseudopotential.
• The element of the pseudopotential.
• The PK of the pseudpotential node.

We skip the UUID to reduce the noise. In most local usage the PK is much more common, and the user can still easily get the UUID using node.uuid.

[mbercx]

Example usage from aiida-quantumespresso:

from aiida import orm, load_profile 

load_profile()

from ase.build import bulk
from aiida_quantumespresso.calculations.pw import PwCalculation

structure = orm.StructureData(ase=bulk('Si', 'fcc', 5.43))
pseudo_family = orm.load_group('SSSP/1.3/PBEsol/efficiency')

builder = PwCalculation.get_builder()
builder.pseudos = pseudo_family.get_pseudos(structure=structure)
builder

returns

Process class: PwCalculation
Inputs:
metadata:
  options:
    stash: {}
    unstash: {}
monitors: {}
pseudos:
  Si: '<UpfData[Si] (pk: 72)>'

Note that I also adapt the __repr__, so

builder.pseudos

returns

{'Si': <UpfData[Si] (pk: 72)>}

[t-reents]

I hope I have the permissions 😄

Thanks for quickly fixing it, I think that this is indeed very useful for users (especially new ones).

[t-reents]

I hope I have the permissions 😄

Damn, I don't. Sorry @mbercx for not being helpful 😄

[mbercx]

Check your inbox 😉

[t-reents]

Worked