Liam Nagle-Cocco issues

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                                            Liam Nagle-Cocco

Examples: aligning and merging datasets with Python

Hi, I have seen that there are some very nice Python examples for using larch within the examples/Jupyter folder. I am unsure the best practice for when we have several...

Issue with calculating electron diffraction pattern when using CIF with Ni3+ sites

**Description of suspected bug** I use `structure = diffpy.structure.loadStructure()` to import a CIF. This CIF has Ni3+ sites. I attempt to calculate a set of diffraction patterns for this structure,...

Structure.from_file() fails if frac_tolerance argument supplied and file is POSCAR

### Python version 3.12.3 ### Pymatgen version 2024.11.13 ### Operating system version Windows 11 ### Current behavior `Structure.from_file()` takes an argument frac_tolerance. This works fine when loading a CIF. However,...

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