-
Notifications
You must be signed in to change notification settings - Fork 22
New issue
Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.
By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.
Already on GitHub? Sign in to your account
Fix the normal mode displacement TS check #768
Open
alongd
wants to merge
27
commits into
main
Choose a base branch
from
nmd
base: main
Could not load branches
Branch not found: {{ refName }}
Loading
Could not load tags
Nothing to show
Loading
Are you sure you want to change the base?
Some commits from the old base branch may be removed from the timeline,
and old review comments may become outdated.
+13,554
−90,772
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
and identify Gaussian log files
Added r_bonds_only to Reaction.get_bonds()
alongd
force-pushed
the
nmd
branch
3 times, most recently
from
October 27, 2024 19:44
eda345f
to
bdbee4f
Compare
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #768 +/- ##
==========================================
+ Coverage 74.09% 74.41% +0.31%
==========================================
Files 101 103 +2
Lines 28005 28465 +460
Branches 5860 5935 +75
==========================================
+ Hits 20751 21182 +431
- Misses 5786 5810 +24
- Partials 1468 1473 +5
Flags with carried forward coverage won't be shown. Click here to find out more. ☔ View full report in Codecov by Sentry. |
deleted a redundant test and minor modifications
Use the correct key
To use if perception of b_mol is problematic Also added number_of_radicals to converter molecules_from_xyz()
and a minor efficiency improvement
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Labels
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.
The normal model displacement check was fixed, a new module for this check was added.
Tests added, though more thorough testing for the overall functionality are still needed.