in to raise ValueError(f"Invalid format: {str(fmt)}")

[JTaozhang]

Hi, There,
when I test your example file(gen_example.py) and specified all the proper execution paths, I meet a bug (File "/public/home/ZT/software/DeepH-pack-main/gen_example.py", line 118, in
stru_shift_pert.to('poscar', f'../example/work_dir/dataset/raw/{shift_index}/POSCAR')
File "/public/home/ZT/.conda/envs/ZT-py39/lib/python3.9/site-packages/pymatgen/core/structure.py", line 2561, in to
raise ValueError(f"Invalid format: {str(fmt)}")
ValueError: Invalid format: `../example/work_dir/dataset/raw/0/poscar), it seems the code in gen_example.py can't be recognized by pymatgen. pymatgen can't understand your code and my pymatgen version is pymatgen-2023.1.30. if you can test it or give me some advise, I would greatly appreciate your help.

best regards,
ZT

[mzjb]

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.