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RuntimeError: expected scalar type Double but found Char #25

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bonfus opened this issue Jan 11, 2023 · 0 comments

bonfus commented Jan 11, 2023

Error shows up using v1.0.0 and torch 1.13.1 with CUDA.

To fix it I had to change

sGDML/sgdml/torchtools.py

Line 549 in 8af877a

'agg_mat', torch.zeros((self.n_atoms, self.dim_d), dtype=torch.int8)

to dtype=torch.double.

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