Refactor calculator to use EMLE Torch module #27
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
kzinovjev
approved these changes
Oct 17, 2024
|
I'll also add an |
lohedges
force-pushed
the
feature_calculator_refactor
branch
from
97035a4
to
474d6b2
Compare
lohedges
force-pushed
the
feature_calculator_refactor
branch
from
474d6b2
to
afc02b9
Compare
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Outdated suggestions cannot be applied.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.
This PR refactors the
EMLECalculatorclass to use the newEMLETorch module internally, rather than duplicating the functionality. This will make maintenance easier going forward since all core model development will take place inemle.models.EMLE.I've performed single point calculations with the calculator before and after the change and get the identical results for energies and gradients. Unit tests pass locally and via the CI. I've just not tested all backends and options exhaustively. (Hard to test via CI, since not everything is available.)