Comments (1)
Linux-cpp-lisp
commented on June 3, 2024
NpzDataset, and indeed the npz format from numpy itself, requires all arrays to be rectangular (i.e. all frames must have the same number of atoms). For variable number of atoms, and indeed most cases, we recommend using dataset: ase with the extxyz format.
This particular error indicates that the number of atomic_numbers you provide is inconsistent with the number of atoms, which is taken from the number of positions you provide.
See other discussions, for example:
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