Fix for MagneticOrderingsWF static only#768
Merged
Zhuoying merged 9 commits intohackingmaterials:mainfrom Jul 25, 2023
Merged
Conversation
fraricci
changed the title
Zhuoying
reviewed
Feb 14, 2023
Collaborator
Zhuoying
left a comment
Zhuoying
left a comment
There was a problem hiding this comment.
Thanks for reporting this bug. The term num_formula_units needs to be corrected rather than the way to calculate total_magnetization_per_formula_unit. Could you do a quick fix and I will merge this PR after all tests pass.
Contributor
Author
|
Let me know if anything else is needed here. |
Collaborator
|
Hi @fraricci, thanks for the fix. |
This file contains hidden or 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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
I realized that the MagneticOrderingsWF did not work properly when static = True (static calculation only).
Here it is a fix that seems to work fine.
To note that I had to code explicitly "structure is not None" in the StaticFW.
I'm not sure why, probably it's due to the fact that the structure generated
in a MagneticOrderingsWF is a TransformedStructure obj and not a standard Structure obj.
I fixed also a bug in the calculation of the total magnetization per formula unit.