Clean up write_xyz to not write comment/columns (!64) · Merge requests · materials-modeling / calorine

Eric Lindgren requested to merge merge-write-io-nep-gpumd into master Oct 11, 2022

Cleans up write_xyz in gpumd/io to write per atom arrays automatically using the ASE extxyz functionality.

If we want we can possibly also merge write_xyz with _write_structure_in_nep_format in this MR, but as discussed in #40 (closed) I'm unsure if that is a good idea.

Clean up write_xyz to not write comment/columns

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