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Transforms are incompatible with functorch #80

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thelostscout opened this issue Jun 20, 2024 · 0 comments
Open

Transforms are incompatible with functorch #80

thelostscout opened this issue Jun 20, 2024 · 0 comments

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@thelostscout
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thelostscout commented Jun 20, 2024

When using the GlobalInternalCoordinateTransform together with functorch (more specifically jacrev), I encountered a lot of incompatibilities.
Some things I found that are incompatible:

  1. calling requires_grad_(True) on tensors that already require gradients (haven't tried it for tensors without). E.g. in init_ics2xyz in ic_helper.py
  2. calling torch.any, e.g. in dist_deriv in ic_helper.py
  3. inplace arithmetics, e.g. in _rotmat3x3 in ic_helper.py

It seems like mainly ic_helper.py being the issue.

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