Code

Fix pbc conv args Final Draft#306

Code

Merged

allaffa merged 15 commits intoORNL:mainORNL/HydraGNN:mainfrom RylieWeaver:fix-pbc-conv-args--3RylieWeaver/HydraGNN:fix-pbc-conv-args--3Copy head branch name to clipboardNov 9, 2024

+144-77

Commits

Commits on Nov 8, 2024

• rebase to recent Justin changes

  RylieWeaver

  committed
  952d7ca

• revise implementation and adjust Lennard Jones to use pbc correctly

  RylieWeaver

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  4037d34

• Add data.pbc to all examples and dataset creations

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  5c2a186

• polish naming and adjust EGCL stack to use pbc in all operations

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  3000709

• Revise scf stack with vector encoding and pos update

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  ef001ec

• refactor accounting for parent _embedding() override and which models handle edge_attr

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  be54489

• polish formatting and add super()._embedding()

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  1252712

• revising shift zeros creation

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  454622f

• typos

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  83974bc

• require data.pbc

  RylieWeaver

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  2b06d7c

• typo data.pbc

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  5c9daab

• typo

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  5c2b20a

• fix assert typo

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  142fa40

• change open catalyst example to not have data.pbs assignment

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  2c48245

• slight comment change

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  0a31262