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choderalab / modelforge

Infrastructure to implement and train NNPs
https://modelforge.readthedocs.io/en/latest/
MIT License
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UserWarning is shown when training #57

Closed wiederm closed 3 months ago

wiederm commented 5 months ago

Using the training script a UserWanring is shown:

modelforge/potential/utils.py:378: 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).
  widths = torch.tensor(

This should be resolved.

wiederm commented 3 months ago

This has been resolved in PR #75