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Convenience method to get feature matrix orbit rank, and raise error for incorrect data items #117

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merged 6 commits into from
Feb 13, 2021

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@lbluque lbluque commented Feb 10, 2021

Summary

  • Implemented convenience StructureWrangler.get_feature_matrix_orbit_rank to get rank of submatrices corresponding to a given orbit.
  • Raise value error in StructureWrangler.append_data_items if an item is missing properties already included.

TODO (if any)

  • Would be better to also make sure not additional properties are being included in appended items....

Checklist

@lbluque lbluque merged commit 5a192cd into CederGroupHub:master Feb 13, 2021
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