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Fixing NNPInput to allow us to write torch script models #295

Merged
merged 5 commits into from
Oct 22, 2024
Merged

Fixing NNPInput to allow us to write torch script models #295

merged 5 commits into from
Oct 22, 2024

Commits on Oct 21, 2024

  1. Making NNPInput is imported directly from modelforge.utils.prop (it w… 

    …as imported into dataset.__init__.py and then being imported from dataset in several place which could be confusing)
    @chrisiacovella
    chrisiacovella committed Oct 21, 2024
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Commits on Oct 22, 2024

  1. to allow for us to export torchscript to file, we cannot use None in … 

    …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.
    @chrisiacovella
    chrisiacovella committed Oct 22, 2024
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  2. Added tess to ensure that we can write torchscript models

    @chrisiacovella
    chrisiacovella committed Oct 22, 2024
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  3. adddress marcus' comments and minor typos.

    @chrisiacovella
    chrisiacovella committed Oct 22, 2024
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  4. fix one test that seemed to have been rolled back or missed in terms … 

    …of writing to a temp dir, not test dir.
    @chrisiacovella
    chrisiacovella committed Oct 22, 2024
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