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Unverified Commit c18f4a5e authored by Farhad Ramezanghorbani's avatar Farhad Ramezanghorbani Committed by GitHub
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fix nopbc neighbor bug (#429)

parent 3fdf0251
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torchani/aev.py
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...@@ -274,7 +274,7 @@ def compute_aev(species: Tensor, coordinates: Tensor, cell: Tensor, ...@@ -274,7 +274,7 @@ def compute_aev(species: Tensor, coordinates: Tensor, cell: Tensor,
num_atoms = species.shape[1] num_atoms = species.shape[1]
num_species_pairs = angular_length // angular_sublength num_species_pairs = angular_length // angular_sublength
# PBC calculation is bypassed if there are no shifts # PBC calculation is bypassed if there are no shifts
if shifts.numel() == 1: if shifts.numel() == 0:
atom_index1, atom_index2, shifts = neighbor_pairs_nopbc(species == -1, coordinates, cell, shifts, Rcr) atom_index1, atom_index2, shifts = neighbor_pairs_nopbc(species == -1, coordinates, cell, shifts, Rcr)
else: else:
atom_index1, atom_index2, shifts = neighbor_pairs(species == -1, coordinates, cell, shifts, Rcr) atom_index1, atom_index2, shifts = neighbor_pairs(species == -1, coordinates, cell, shifts, Rcr)
......
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