Fixing NNPInput to allow us to write torch script models#295
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chrisiacovella merged 5 commits intochoderalab:mainfrom Oct 22, 2024
Merged
Fixing NNPInput to allow us to write torch script models#295chrisiacovella merged 5 commits intochoderalab:mainfrom
chrisiacovella merged 5 commits intochoderalab:mainfrom
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…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.
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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.
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