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OpenDAS
torchani
Commits
5fbd9edd
"src/vscode:/vscode.git/clone" did not exist on "00f9273da2bcc09b65617551f39a0a40b9d623b4"
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5fbd9edd
authored
Sep 07, 2020
by
Richard Xue
Committed by
GitHub
Sep 07, 2020
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Update aev.py (#510)
parent
19882c6e
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torchani/aev.py
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5fbd9edd
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@@ -186,7 +186,7 @@ def neighbor_pairs_nopbc(padding_mask: Tensor, coordinates: Tensor, cutoff: floa
padding_mask (:class:`torch.Tensor`): boolean tensor of shape
(molecules, atoms) for padding mask. 1 == is padding.
coordinates (:class:`torch.Tensor`): tensor of shape
(molecules
*
atoms, 3) for atom coordinates.
(molecules
,
atoms, 3) for atom coordinates.
cutoff (float): the cutoff inside which atoms are considered pairs
"""
coordinates
=
coordinates
.
detach
()
...
...
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