PwCalculation
: refactor parent_folder
validation
#927
Merged
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
In 3fea26b we added validation for restarting from a
parent_folder
to thePwCalculation
. Here we ran into the following problem:parent_folder
is present whenCONTROL.calculation
is
nscf
orbands
parent_folder
will not be present in the initial inputs of e.g. thePwBandsWorkChain
bands
name space, since it is only created on runtime.together using the
get_builder_from_protocol()
method.Our solution at the time was to split up the validation in a base and full one,
and override the validator. However, a more elegant solution is to check if the
parent_folder
is in the name space, and only do the restart validation in this case.Wrapping work chains that dynamically assign this input should exclude the
parent_folder
port when exposing the inputs of thePwBaseWorkChain
.