fix nopbc neighbor bug (#429)

c18f4a5e · Farhad Ramezanghorbani · GitHub · 3fdf0251 · c18f4a5e
Unverified Commit c18f4a5e authored Mar 19, 2020 by Farhad Ramezanghorbani Committed by GitHub Mar 19, 2020
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torchani/aev.py torchani/aev.py +1 -1

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--- a/torchani/aev.py
+++ b/torchani/aev.py
@@ -274,7 +274,7 @@ def compute_aev(species: Tensor, coordinates: Tensor, cell: Tensor,
    num_atoms = species.shape[1]
    num_species_pairs = angular_length // angular_sublength
    # 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)
    else:
        atom_index1, atom_index2, shifts = neighbor_pairs(species == -1, coordinates, cell, shifts, Rcr)