fix psi4 length conversion #571
Merged
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
The length conversion in Psi4 is not fixed to Bohr. Instead, the output unit follows the input unit and is written in the output file. Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
for more information, see https://pre-commit.ci
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## devel #571 +/- ##
==========================================
+ Coverage 82.84% 82.86% +0.02%
==========================================
Files 74 74
Lines 6591 6600 +9
==========================================
+ Hits 5460 5469 +9
Misses 1131 1131
☔ View full report in Codecov by Sentry. |
wanghan-iapcm
approved these changes
Nov 6, 2023
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Outdated suggestions cannot be applied.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.
The length conversion in Psi4 is not fixed to Bohr. Instead, the output unit follows the input unit and is written in the output file.