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There are some new inputs (like the kpoints mesh, smearing type, ...) where the default depends on the protocol and maybe on a few other options (e.g. ElectronicType).
For a user, or a GUI, it might be useful (given the protocol, and the basic inputs like the ElectronicType) to know which defaults the protocol will use for e.g. kpoints, smearing, ...
We need to define a way to get these - however, the question is how to do it, since it requires to get all the inputs that you would pass to the input generator in order to make that decision.
Should we pass all inputs also to these functions to get the default?
Should we change the behaviour of the InputGenerator Class, so you can set values (e.g. protocol, ElectronicType, ...) changing the state of the class, and only then either call get_default_smearing_type or directly get_builder() as a new call, without parameters?
Should we distinguish inputs in two kinds? The ones that are needed to provide the defaults (protocol, ElectronicType, ...) and the one that instead work as 'overrides' (kpoints-density, smearing-type, ...) for which we want to get the defaults? (See also Extended way of providing overrides #238)
The text was updated successfully, but these errors were encountered:
There are some new inputs (like the kpoints mesh, smearing type, ...) where the default depends on the protocol and maybe on a few other options (e.g. ElectronicType).
For a user, or a GUI, it might be useful (given the protocol, and the basic inputs like the ElectronicType) to know which defaults the protocol will use for e.g. kpoints, smearing, ...
We need to define a way to get these - however, the question is how to do it, since it requires to get all the inputs that you would pass to the input generator in order to make that decision.
get_default_smearing_type
or directlyget_builder()
as a new call, without parameters?The text was updated successfully, but these errors were encountered: