feat(torchsim): add variants support for model outputs#1
Closed
HaoZeke wants to merge 1 commit intoCompRhys:mainfrom
Closed
feat(torchsim): add variants support for model outputs#1HaoZeke wants to merge 1 commit intoCompRhys:mainfrom
HaoZeke wants to merge 1 commit intoCompRhys:mainfrom
Conversation
Add variants parameter to MetatomicModel.__init__, following the same pattern as ase_calculator. Uses pick_output to resolve the energy output variant from the model's capabilities. This allows using models with multiple output variants (e.g. different functionals or uncertainty quantification outputs) by specifying which variant to use for energy evaluation.
Author
|
Wrong target |
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Outdated suggestions cannot be applied.This suggestion has been applied or marked resolved.Suggestions cannot be applied from pending reviews.Suggestions cannot be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.
Add variants parameter to MetatomicModel, following the same pattern as ase_calculator. Uses pick_output to resolve the energy output variant from the model's capabilities.
This allows using models with multiple output variants (e.g. different functionals or uncertainty quantification outputs) by specifying which variant to use for energy evaluation.
Part of metatensor#167 review comments - addresses Luthaf's comment about adding support for variants.