PwBaseWorkChain: Fix kpoints override in get_builder_from_protocol
#862
Conversation
This file contains bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
The `kpoints` input is currently ignored when passed through the `overrides` input argument of the `PwBaseWorkChain.get_builder_from_protocol()` method. Here we check if the `kpoints` input has been provided, and if so set it in favor of the `kpoints_distance` input.
mbercx
force-pushed
the
fix/746/kpoints-override
branch
from
5d80b24
to
a63059c
Compare
sphuber
approved these changes
Nov 14, 2022
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
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Outdated suggestions cannot be applied.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.
Fixes #746
The
kpointsinput is currently ignored when passed through theoverridesinput argument of thePwBaseWorkChain.get_builder_from_protocol()method. Here we check if thekpointsinput has been provided, and if so set it in favor of thekpoints_distanceinput.