Version2

[kvhuguenin]

Update adding many of the desired features to MeshLODE. In particular, this adds:

1. new calculators implementing a full Ewald sum also including the short-range part (with and without mesh)
2. Real and reciprocal space versions of the implementation to also enable testing on aperiodic systems
3. A separate potentials class that can handle arbitrary potential exponents with arbitrary splits into SR and LR parts
4. Option in the Ewald calculators to subtract the interior contribution to obtain a purely long-range descriptor
5. Significant changes to code structure relying more on class inheritance, not to duplicate code among the many calculators

Checklist until the PR can be merged:

• Add tests for potentials class
• Add test structures with anion-cation ratios other than 1:1 to catch potential edge cases
• Add simple examples showcasing full differentiability and use with pytorch on simple toy models
• Test that the code can be integrated into more complex torch models without issues
• Benchmark accuracy and convergence of the PME calculator that now also includes the SR part, in normal mode
• Benchmark accuracy and convergence of the PME calculator that now also includes the SR part, in"subtract interior" mode
• Add metatensor as an output format for the new calculators
• Documentation: all user-facing functions need to be properly documented

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📚 Documentation preview 📚: https://meshlode--15.org.readthedocs.build/en/15/