"vscode:/vscode.git/clone" did not exist on "6dd3871ae05bd2a7d52c637e14db17887868aee9"
Unverified Commit 5fbd9edd authored by Richard Xue's avatar Richard Xue Committed by GitHub
Browse files

Update aev.py (#510)

parent 19882c6e
......@@ -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()
......
Markdown is supported
0% or .
You are about to add 0 people to the discussion. Proceed with caution.
Finish editing this message first!
Please register or to comment