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Unverified Commit af600d19 authored by Ignacio Pickering's avatar Ignacio Pickering Committed by GitHub
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fix typo (#478)

parent 32135d93
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torchani/aev.py
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...@@ -148,10 +148,10 @@ def neighbor_pairs(padding_mask: Tensor, coordinates: Tensor, cell: Tensor, ...@@ -148,10 +148,10 @@ def neighbor_pairs(padding_mask: Tensor, coordinates: Tensor, cell: Tensor,
prod = torch.cartesian_prod(all_shifts, all_atoms, all_atoms).t() prod = torch.cartesian_prod(all_shifts, all_atoms, all_atoms).t()
shift_index = prod[0] shift_index = prod[0]
p12 = prod[1:] p12 = prod[1:]
shifts_outide = shifts.index_select(0, shift_index) shifts_outside = shifts.index_select(0, shift_index)
# Step 4: combine results for all cells # Step 4: combine results for all cells
shifts_all = torch.cat([shifts_center, shifts_outide]) shifts_all = torch.cat([shifts_center, shifts_outside])
p12_all = torch.cat([p12_center, p12], dim=1) p12_all = torch.cat([p12_center, p12], dim=1)
shift_values = shifts_all.to(cell.dtype) @ cell shift_values = shifts_all.to(cell.dtype) @ cell
......
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