Add F* diagram generator to pymatgen

[jonathanjdenney]

I have written code that takes a list of symmetrized structure objects and generates an f* diagram automatically with the plotly library.

Checklist

• Google format doc strings added. Check with ruff.
• Type annotations included. Check with mypy.
• Tests added for new features/fixes.
• If applicable, new classes/functions/modules have duecredit @due.dcite decorators to reference relevant papers by DOI (example)

Tip: Install pre-commit hooks to auto-check types and linting before every commit:

pip install -U pre-commit
pre-commit install

[janosh]

Thanks @jonathanjdenney!

Can you please check if some of the test files we already have can be used in place of new ones and for the remaining new files, please gzip them.

[jonathanjdenney]

@janosh
Everything on this pull request looks good from my end. Let me know if there are any changes you want me to make.

[janosh]

As I mentioned earlier, please try to minimize the number of new test files and compress the remaining.

[jonathanjdenney]

@janosh
I got the tests to work with just one cif that is already in the test files directory. Please let me know if there are other changes you would like.

[janosh]

@jonathanjdenney There are still 33 changed files and 23k changed lines which make this PR very hard to review. The purpose of these 3 files is obvious.

Could you either explain the purpose of or remove the other 30 files?

[janosh]

@jonathanjdenney I removed all the excess files and gzipped pymatgen/analysis/fstar/neutron_factors.csv. The tests look a bit meagre. Maybe you can think of more things to test? E.g. uncovered edge cases?

[jonathanjdenney]

@jonathanjdenney I removed all the excess files and gzipped pymatgen/analysis/fstar/neutron_factors.csv. The tests look a bit meagre. Maybe you can think of more things to test? E.g. uncovered edge cases?

I added a few ValueError messages for situations I know won't work. Specifically structures with less than 3 unique sites, and neutron scattering for atomic numbers greater than 96. I'm having trouble thinking of any more edge cases than that. I'm not sure of any specific tests I can add.

Also I would like to set up a tutorial for this, as some of it's features are not all that intuitive. What would be the best way to go about setting that up?

[shyuep]

Thanks. One thing I would like you to do is to instead of a pymatgen/analysis/fstar/fstar.py structure, choose either pymatgen/analysis/fstar.py or pymatgen/analysis/fstar/__init__.py. Right now the import requires an additional nesting, which is unnnecessary. I prefer the former unless you believe there will be many more modules to be implemented within fstar.