search

aiidateam / aiida-wannier90

AiiDA plugin for the Wannier90 code
https://aiida-wannier90.readthedocs.io
Other
9 stars 15 forks source link

random projections as default #15

Closed AntimoMarrazzo closed 4 years ago

AntimoMarrazzo commented 7 years ago

Currently if no projections are specified the plugin set them to random. Do we want to keep this as default? Or is it better to explicitly ask users to write 'random' as a list?

greschd commented 7 years ago

I think we want to keep that, since that's also what Wannier90 does IIRC.

giovannipizzi commented 7 years ago

If Wannier does it, then is it really needed to add 'random'? I think that in this case it is better to leave the block empty, and not add a line containing the string 'random'?

greschd commented 7 years ago

True, we could just allow the input to not be there.

giovannipizzi commented 7 years ago

Ok, we're implementing this then. We're also adding the possibility to specify the 'random' keyword for a partial list of projections, when passed as a OrbitalData object (when passing a list it's trivial, one just needs to put 'random' as the first element of the string).

greschd commented 5 years ago

Seems like not specifying any projections no longer work in the current develop branch, because projections is a required input. Maybe just setting required=False fixes this, but it needs testing.