Update interface for gradient for PySCF 2.4#52
Merged
awvwgk merged 2 commits intodftd3:mainfrom Jan 3, 2024
Merged
Conversation
Update grad interface due to api changes in pyscf-2.4
awvwgk
reviewed
Jan 1, 2024
Member
awvwgk
left a comment
awvwgk
left a comment
There was a problem hiding this comment.
Does this change also work with older versions of PySCF or should we constrain dftd3 with this change to the latest PySCF version?
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #52 +/- ##
=======================================
Coverage 48.63% 48.63%
=======================================
Files 34 34
Lines 3707 3707
Branches 1518 1518
=======================================
Hits 1803 1803
Misses 1207 1207
Partials 697 697 ☔ View full report in Codecov by Sentry. |
Contributor
Author
No, this change is only compatible with PySCF 2.4 |
This file contains hidden or 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
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
2 participants
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Update grad interface due to api changes in pyscf-2.4. See also issue pyscf/pyscf#1986