Protocols: Add protocols for the hp.x
work chains
#14
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Fixes #15
Add the protocols for the
hp.x
workchains by:get_builder_from_protocol()
classmethod
to the work chains..yaml
file with the protocol.To make this work, I needed to make a change in the
aiida-quantumespresso
plugin, see this PR.Questions/TODO's:
RelaxType
: @sphuber since we pass thekwargs
to theget_builder_from_protocol()
method of thePwRelaxWorkChain
, one could passRelaxType.NONE
to theget_builder_from_protocol()
method of theSelfConsistentHubbardWorkChain
and this will be passed to thePwRelaxWorkChain
. However, won't this result in still running thePwRelaxWorkChain
(but then as an'scf'
) unnecessarily? In fact, don't we have a similar problem for thePwBandsWorkChain
?ElectronicType
: Add logic to skiprecon
SCF in case this is provided.kpoints_distance
equivalent for theqpoints
, so I just took a fixedqpoints
mesh for the protocol. This is clearly not the correct approach. Question is where to add theqpoints_distance
input, since it requires thestructure
.hubbard_u.yaml
file which so far just contains shaken-out-of-my-sleeve suggestions for Fe and Co. It's mainly to show the principle and implementation, we'll have to discuss with @timrov to develop a good approach for getting reasonable initial guesses.