add additional fields as kwargs to PhononBSDOSDoc #910
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
naik-aakash
referenced
this pull request
in leslie-zheng/atomate2
Jul 2, 2024
JaGeo
reviewed
Jul 2, 2024
| @@ -514,6 +515,8 @@ def from_forces_born( | |||
| }, | |||
| ) | |||
|
|
|||
| return doc.model_copy(update=additional_fields) | |||
There was a problem hiding this comment.
Just wondering if that isn't very slow. Is there no other way to update the document?
There was a problem hiding this comment.
I will check again. I did not find any other way to do it so far . I also had looked in emmet for vasp doc
|
Thanks! |
BryantLi-BLI
pushed a commit
to BryantLi-BLI/atomate2
that referenced
this pull request
Jul 29, 2024
hrushikesh-s
pushed a commit
to hrushikesh-s/atomate2
that referenced
this pull request
Nov 16, 2024
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Outdated suggestions cannot be applied.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.
Closes #904
Changes
additional_fieldsas an acceptable kwargs togenerate_frequencies_eigenvectors_kwargs(users can add metadata to the output taskdoc from here)Open question
generate_frequencies_eigenvectors_kwargstotask_document_kwargs? This will help us use the powerups to add the metadata, but it would be a big change to the current workflow implementation. What do you think?