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When using a box with box.ndim == 2 to update the neighborlist, the error-leaf of the neighbor list changes from uint8[] to uint8[3,3].
I think this is due to a check of the box format returning a matrix instead of a scalar in partition.py:
def is_box_valid(box: Array) -> bool:
if jnp.isscalar(box) or box.ndim == 0 or box.ndim == 1:
return True
if box.ndim == 2:
return jnp.triu(box) == box
return False
Is it possible that there might be missing a jnp.all(...)? I patched this function in my code and now the neighborlist does not change its shape anymore.
The text was updated successfully, but these errors were encountered:
When using a box with
box.ndim == 2
to update the neighborlist, the error-leaf of the neighbor list changes fromuint8[]
touint8[3,3]
.I think this is due to a check of the box format returning a matrix instead of a scalar in
partition.py
:at
https://github.com/jax-md/jax-md/blob/4861632f1478d9ba3207d0a8bc308969afc1486a/jax_md/partition.py#L587C6-L587C6
Is it possible that there might be missing a
jnp.all(...)
? I patched this function in my code and now the neighborlist does not change its shape anymore.The text was updated successfully, but these errors were encountered: