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mzjb avatar mzjb commented on June 8, 2024

Thank you for your report.

This function has two input parameters (fmt and filename). I found that the order of these two parameters changed in different pymatgen versions.

New pyatmgen version: https://github.com/materialsproject/pymatgen/blob/ee52d534cad86abab07a82a34b3877eef5c2385b/pymatgen/core/structure.py#L2475

Old pyatmgen version:
https://github.com/materialsproject/pymatgen/blob/b202b3b6d6a5fc7275c3f552615c912d6c2279e6/pymatgen/core/structure.py#L2338

This change caused the error: The path to the structure file is fed to the parameter representing the format of the structure file.

I fixed it in this commit.

from deeph-pack.

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