[maurov]

@newville I was working on some FDMNES fixes during summer 2025, but I forgot to merge them. I think it is safe to merge, but it would be great if you can review it.

Here a summary of changes:

• Fixes FDMNES output ignores user-set radius and edge values, always uses defaults #15
• Fix P1 and P-1 space groups calculations
• Update pymatgen* dependencies (-> this should be re-checked to latest pymatgen developments in 2026)
• Fix the webapp naming of output files when external CIF files are loaded

Unless specifically required by users, I would like to work on #4 before releasing 2026.1.0.

[newville]

@maurov Looks good!