aiida-quantumespresso
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More `PdosWorkChain` flexibility
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
-
scf
xornscf
parent folder are provided -
dos
orprojwfc
are provided
-
- Run only the requested calculations
- parallel cannot be done if only one of
dos
/projwfc
is provided
- parallel cannot be done if only one of
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?