Hessian Fix #26
Merged
Hessian Fix #26
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
kjelljorner
merged commit 9e6ac1b
into
digital-chemistry-laboratory:main
10 checks passed
|
Thanks! I actually never tried it myself. Would be nice to have a test for it, but the RDKit FF doesn't have a Hessian function so it might be a bit computationally expensive. |
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Outdated suggestions cannot be applied.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.
Hey Kjell,
Hessian callbacks were super broken previously: it seems
nvarwas getting passed by reference, not by value, and Python was interpreting the pointer as an integer, which made numpy very confused.I fixed this, and a downstream dimension error that this revealed.
corin