Fix NaN's #27
Merged
Fix NaN's #27
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
Member
marvinfriede
commented
Jul 25, 2023
marvinfriede
commented
- rename typing to _typing (to avoid shadowed imports)
- fix triples mask (now masks out everything with at least two identical indices)
- add more masks to avoid NaN's for single precision (caused by exponentiation of already large numbers)
Codecov Report
@@ Coverage Diff @@
## main #27 +/- ##
==========================================
+ Coverage 98.58% 98.61% +0.03%
==========================================
Files 18 18
Lines 354 362 +8
Branches 41 42 +1
==========================================
+ Hits 349 357 +8
Misses 4 4
Partials 1 1
📣 We’re building smart automated test selection to slash your CI/CD build times. Learn more |
![github-advanced-security[bot]](https://avatars.githubusercontent.com/in/57789?s=60&v=4){kind=small}
| check_backward_ad: bool = True, | ||
| fast_mode: bool = False, | ||
| ) -> bool: | ||
| ... |
Check notice
Code scanning / CodeQL
Statement has no effect
| check_rev_over_rev: bool = True, | ||
| fast_mode: bool = False, | ||
| ) -> bool: | ||
| ... |
Check notice
Code scanning / CodeQL
Statement has no effect
marvinfriede
added a commit
to grimme-lab/dxtb
that referenced
this pull request
Jul 26, 2023
Reverts #138 - breaks tests due to adding the extra sample to the whole sample list - problem stems from external dependency `tad_dftd3` and is fixed in dftd3/tad-dftd3#27 - fixed with `tad_dftd3` 0.1.4 (pinned)
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Outdated suggestions cannot be applied.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.