Add guards on null active eigenvalues #1102
Merged
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
|
really , but i thought , https://www.quantum-espresso.org/Doc/INPUT_PW.html , -1 means not set by fault |
|
could you show the error we get ? |
edan-bainglass
force-pushed
the
hubbard-fix
branch
from
1659eda to
31dcb93
Compare
edan-bainglass
commented
Jan 17, 2025
| return [ | ||
| tuple(eigenvalue) | ||
| for eigenvalue in eigenvalues_array.reshape(new_shape).tolist() | ||
| ] | ||
|
|
There was a problem hiding this comment.
@AndresOrtegaGuerrero without the guard, active_eigenvalues might be empty (if all were left -1), in which case, new_shape is (0, 4).
Two errors were raised here:
- The shape was actually
(0.0, 4)due tonp.prodreturning afloat - Can't reshape an array of size 0 -
eigenvalues_arrayhas a null shape due toactive_eigenvaluesbeing empty
AndresOrtegaGuerrero
approved these changes
Jan 17, 2025
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Outdated suggestions cannot be applied.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.
There were no guards on the active eigenvalues. So if someone selected to define eigenvalues, but didn't (leaving all as -1), it raised an error.