Comments (1)
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.
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