Add Hessian to C-api #1071
Merged
Add Hessian to C-api #1071
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 Mac cpx failure seems unrelated, as all the changes here should only affect the C-API. |
|
@awvwgk sorry to ping you on this pull request as well, but I wasn't sure who else would be comfortable reviewing changes to the C-API. |
|
Can you update your feature branch with the latest updates from |
TyBalduf
force-pushed
the
hessian_api
branch
from
94cb24a to
13bc14a
Compare
|
@marcelmbn just pulled the latest from main and it looks like everything is passing now. |
|
After merging the first of your C-API changes, there seems to be a conflict. Please resolve, so that we can merge this PR as well. |
TyBalduf
force-pushed
the
hessian_api
branch
2 times, most recently
from
f372e79 to
befeae9
Compare
Signed-off-by: Ty Balduf <ty.balduf@schrodinger.com>
TyBalduf
force-pushed
the
hessian_api
branch
from
befeae9 to
bd9fdd7
Compare
marcelmbn
approved these changes
Sep 9, 2024
|
Was able to resolve the conflict, just needed to bump the API version and make sure that different test cases were affecting each others reference values. Should be good to go now. |
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Outdated suggestions cannot be applied.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.
Adds an API interface to the calculator type's
hessianmethod. Unlike the underlying method, the parameters (e.g. step size and list of atoms to include) and other return values (dipole gradient) are all optional.