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get_primitive() fails with pymatgen ≥ 2022 #463

@brans-t

Description

@brans-t

pymatgen ≥ 2022 only accepts keyword arguments:

structure.to(filename=path, fmt="cif")   # OK
structure.to("cif", path)                # raises ValueError

One-line fix in MOF_descriptors.py:

  • sprim.to("cif", write_path)
  • sprim.to(filename=write_path, fmt="cif")

Hope this tiny bug can be fixed soon. Thanks!

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