diff --git a/docs/src/references/changelog.rst b/docs/src/references/changelog.rst index bc713baa..b943cab8 100644 --- a/docs/src/references/changelog.rst +++ b/docs/src/references/changelog.rst @@ -27,6 +27,7 @@ changelog `_ format. This project follows Fixed ##### +* Fix inconsistent ``cutoff`` in neighbor list example * All calculators now check if the cell is zero if the potential is range-separated diff --git a/examples/2-neighbor-lists-usage.py b/examples/2-neighbor-lists-usage.py index 5de03b34..f8ea1098 100644 --- a/examples/2-neighbor-lists-usage.py +++ b/examples/2-neighbor-lists-usage.py @@ -224,7 +224,7 @@ def distances( # # and create new distances in a similar manner as above. -nl = vesin.torch.NeighborList(cutoff=1.0, full_list=False) +nl = vesin.torch.NeighborList(cutoff=cutoff, full_list=False) neighbor_indices_new, d = nl.compute( points=positions_new, box=cell, periodic=True, quantities="Pd" )