Moving `iri` and `rank` to m_def

nomad-coe / nomad-simulations

A NOMAD plugin containing base sections for simulations.

https://nomad-coe.github.io/nomad-simulations/

Apache License 2.0

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Moving `iri` and `rank` to m_def #59

Closed JosePizarro3 closed 2 months ago

JosePizarro3 commented 6 months ago

I was wrongly mixing concepts for quantities and definitions. After talking with Area D, I decided to move iri and rank to m_def at the beginning of each property. This means that the nomad/metainfo/metainfo.py had to be modified to include these as part of the class Section(Definition) attributes.

JosePizarro3 commented 6 months ago

I need to check the situations in which self.m_def.rank is defined finite: can I do:

m_def = Section(iri='...', rank['n_orbitals'])
n_orbitals = Quantity(type=np.int32)

JosePizarro3 commented 2 months ago

Closing this in favor of whatever Area D implements in nomad-lab.