[Feature] add `label` and `call_link_label` to `calcfuntion` calls

ezpzbz / aiida-catmat

Collection of AiiDA WorkChains Developed in CATMAT project

MIT License

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[Feature] add `label` and `call_link_label` to `calcfuntion` calls #13

Closed ezpzbz closed 4 years ago

ezpzbz commented 4 years ago

Similar to the thing that we do for CalcJob in setting label and call_link_label, we can do for calcfunction calles with a slightly different approach. It is benefecial for later querying the results. The code snippet would be as:

@calcfunction
def some_calcfunction(a, b):
    pass
some_calcfunction(Int(1), Int(2), metadata={'label': 'a calcfunction', 'call_link_label': 'some_calcfunction'})

ezpzbz commented 4 years ago

Solved in #16