Testing with latest pyscf #156
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
maxnus
reviewed
Apr 8, 2024
vayesta/dmet/__init__.py
Outdated
| @@ -21,9 +21,9 @@ | |||
|
|
|||
| def DMET(mf, *args, **kwargs): | |||
| """Determine restricted or unrestricted by inspection of mean-field object""" | |||
| if isinstance(mf, pyscf.scf.uhf.UHF): | |||
| if isinstance(mf, pyscf.scf.uhf.UHF) or isinstance(mf, pyscf.pbc.scf.uhf.UHF) or isinstance(mf, pyscf.pbc.scf.kuhf.KUHF): | |||
There was a problem hiding this comment.
FYI, isinstance accepts a tuple of possible classes as a second argument
There was a problem hiding this comment.
Oh, I didn't know that. Thanks!
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #156 +/- ##
=========================================
- Coverage 0.41% 0.00% -0.42%
=========================================
Files 152 156 +4
Lines 20195 20797 +602
Branches 3353 0 -3353
=========================================
- Hits 83 0 -83
- Misses 20078 20797 +719
+ Partials 34 0 -34 ☔ View full report in Codecov by Sentry. |
This reverts commit 51ba7c3.
|
Looks good to me - merge when ready. |
Closed
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Outdated suggestions cannot be applied.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.
Some changes to maintain compatibility with the latest pyscf.