Fixing NNPInput to allow us to write torch script models #295
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
…as imported into dataset.__init__.py and then being imported from dataset in several place which could be confusing)
…NNPInput. This revises NNPInput and changes the logic used to check if, e.g., pair_list data has been precomputed in the neighborlist for training.
wiederm
approved these changes
Oct 22, 2024
…of writing to a temp dir, not test dir.
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Outdated suggestions cannot be applied.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.
Pull Request Summary
When changing NNPInput from a tuple to using slots, pair_list and per atom charge were set to None. While we can call torch.jit.script on the potential with None in the NNPInput and evaluate it, we can't write it to file as it goes through all the validation.
This defines these as empty tensors; we can check the shape of the pair_list in the Neighborlist to know if we need to generate these pairs.
Associated Issue(s)
Pull Request Checklist