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Currently, the PdosWorkChain always runs an nscf calculation and both a DosCalculation and a ProjwfcCalculation.
For my use case, I'd like to be able to skip the nscf (i.e. proceed directly from an scf calculation) and choose one or both of the DoS and PDoS calculations to run.
I'm thinking to
Make all of the exposed inputs optional
Check in input validation that at least
scfxornscf parent folder are provided
dosorprojwfc are provided
Run only the requested calculations
parallel cannot be done if only one of dos / projwfc is provided
Does this seem reasonable? I'm starting to think that the PdosWorkChain is trying to do too much. Perhaps it would be better to split things up?
The text was updated successfully, but these errors were encountered:
Currently, the
PdosWorkChain
always runs annscf
calculation and both aDosCalculation
and aProjwfcCalculation
.For my use case, I'd like to be able to skip the
nscf
(i.e. proceed directly from anscf
calculation) and choose one or both of the DoS and PDoS calculations to run.I'm thinking to
scf
xornscf
parent folder are provideddos
orprojwfc
are provideddos
/projwfc
is providedDoes this seem reasonable? I'm starting to think that the
PdosWorkChain
is trying to do too much. Perhaps it would be better to split things up?The text was updated successfully, but these errors were encountered: