Chargemol fixes for VASP POTCAR 64 #4545
Open
+26
−6
Conversation
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
|
Hi @esoteric-ephemera, it looks good to me. Thanks! |
shyuep
reviewed
Nov 15, 2025
| if not any(k in line for k in CHGMOL_BAD_POTCAR_KEYS) | ||
| ) | ||
| ) | ||
| f.seek(0) |
Member
There was a problem hiding this comment.
Not sure what this seek is intended to do?
Contributor
Author
There was a problem hiding this comment.
The seek is needed upon reopening the temp file or the cursor might stay at the tail of the file rather than the head
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
3 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Outdated suggestions cannot be applied.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.
DDEC6 / chargemol is incompatible with PBE / LDA 64 POTCARs because of the SHA and COPYR tags. Adds some workarounds to:
@rul048 @kenko911 can you take a look at if this looks OK to you?