ENH: Make the CP2K orbital parser more robust for unrestricted calculations #296
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
Codecov Report
@@ Coverage Diff @@
## master #296 +/- ##
==========================================
+ Coverage 82.53% 84.42% +1.88%
==========================================
Files 59 60 +1
Lines 2497 2407 -90
Branches 418 411 -7
==========================================
- Hits 2061 2032 -29
+ Misses 335 281 -54
+ Partials 101 94 -7
📣 Codecov can now indicate which changes are the most critical in Pull Requests. Learn more |
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Outdated suggestions cannot be applied.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.
Fix the CP2K MO parser being rather buggy for unrestricted calculations, especially for CP2K >= 8.2.