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I was just trying to fit the HM21 dataset and it appears that neighborlists are not correctly reallocated for differently sized periodic system (works for gas phase)
│ 975 in neighbor_list_fn │
│ │
│ 972 │ d = partial(metric_sq, **kwargs) │
│ 973 │ d = vmap(d) │
│ 974 │ return lax.cond( │
│ ❱ 975 │ │ jnp.any(d(position, nbrs.reference_position) > threshold_sq), │
│ 976 │ │ (position, nbrs.error), neighbor_fn, │
│ 977 │ │ nbrs, lambda x: x) │
│ 978 │
╰──────────────────────────────────────────────────────────────────────────────────────────────────╯
ValueError: vmap got inconsistent sizes for array axes to be mapped:
* one axis had size 8: axis 0 of argument Ra of type float64[8,3];* one axis had size 32: axis 0 of argument Rb of type float64[32,3]
The text was updated successfully, but these errors were encountered:
I was just trying to fit the HM21 dataset and it appears that neighborlists are not correctly reallocated for differently sized periodic system (works for gas phase)
The text was updated successfully, but these errors were encountered: