Revert 'spin_multiplicity' to 'spinMultiplicity' in Arkane pdep #1798
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 #1798 +/- ##
===========================================
- Coverage 42.92% 32.61% -10.32%
===========================================
Files 82 87 +5
Lines 21182 26124 +4942
Branches 5519 6878 +1359
===========================================
- Hits 9093 8521 -572
- Misses 11061 16633 +5572
+ Partials 1028 970 -58Continue to review full report at Codecov.
|
mliu49
reviewed
Nov 6, 2019
|
No problem :) |
When saving a string representation of a TS in a pdep network file
alongd
changed the title
|
rebased and renamed commit |
mliu49
approved these changes
Nov 6, 2019
Merged
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Outdated suggestions cannot be applied.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.
Motivation or Problem
Running an RMG-generated network file results in:
TypeError: transition_state() got an unexpected keyword argument 'spin_multiplicity'.Description of Changes
Reverted
spin_multiplicitytospinMultiplicityin Arkane pdep.py where these networks are being generated. The bug only relates to sting representations of TSs, Species were unaffected.Testing
Run a RMG with PDep on on master and on this branch, try to execute a sample network file via Arkane.