PySCF: Capture dispersion energy in scf_summary#193
Merged
awvwgk merged 1 commit intodftd4:mainfrom Feb 23, 2023
Merged
Conversation
Codecov Report
@@ Coverage Diff @@
## main #193 +/- ##
=======================================
Coverage 42.44% 42.44%
=======================================
Files 31 31
Lines 2554 2554
Branches 1047 1047
=======================================
Hits 1084 1084
Misses 957 957
Partials 513 513 📣 We’re building smart automated test selection to slash your CI/CD build times. Learn more |
awvwgk
force-pushed
the
pyscf-summary
branch
2 times, most recently
from
bd1ede2 to
b6b48a2
Compare
awvwgk
force-pushed
the
pyscf-summary
branch
from
b6b48a2 to
4e8a309
Compare
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
1 participant
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Allows to correctly print PySCF the dispersion contribution from a
mfobject.See See https://github.com/pyscf/pyscf/blob/8b3fef8cf18f10d430261d4a8bea21fadf19bb1f/pyscf/scf/hf.py#L1054-L1076.
Closes #192
Requires #194