Fix warnings showing up in inference #27
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| include = ["openff.*"] |
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Presumably one or both of these sections is what fixed the UserWarning: Module openff was already imported from None, warning? I assumed it was simply something weird on my local machine given that I do unholy things with local installs and don't look back ...
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Fixes #
Changes made in this Pull Request:
Fixes the setuptools namespacing of the package, which led to
/Users/mattthompson/mambaforge/envs/nagl/lib/python3.10/site-packages/lightning_utilities/core/imports.py:13: UserWarning: Module openff was already imported from None, but /Users/mattthompson/software/openff-nagl is being added to sys.path import pkg_resourcesFixes the pytorch tensor warning, which led to
/Users/mattthompson/software/openff-nagl/openff/nagl/molecule/_graph/_graph.py:165: UserWarning: To copy construct from a tensor, it is recommended to use sourceTensor.clone().detach() or sourceTensor.clone().detach().requires_grad_(True), rather than torch.tensor(sourceTensor). data = {k: torch.tensor(v[edge_indices.long()]) for k, v in self.edata.items()}Relates to Expand GNNModel arguments and add load function #26
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