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!