├── .github └── workflows │ ├── publish.yml │ └── test.yml ├── .gitignore ├── .pre-commit-config.yaml ├── Cargo.toml ├── LICENSE.md ├── README.md ├── api ├── Cargo.toml ├── README.md ├── examples │ ├── a_optimise.py │ ├── b_build.py │ ├── c_coordinates.py │ └── metallocage.xyz └── pyproject.toml ├── pyproject.toml └── src ├── atoms.rs ├── cli.rs ├── common ├── Makefile ├── angles │ ├── harmonic_b.py │ └── harmonic_b_water.pdf ├── inversion │ ├── Makefile │ ├── data.tar.gz │ └── fit_inversion_potential.py ├── logo.key ├── logo.png ├── theory.pdf └── theory.tex ├── connectivity ├── angles.rs ├── bonds.rs ├── dihedrals.rs ├── mod.rs └── traits.rs ├── coordinates.rs ├── ff ├── angles.rs ├── bonds.rs ├── derivatives.py ├── dihedrals.rs ├── forcefield.rs ├── mod.rs ├── nonbonded.rs ├── rb │ ├── core.rs │ └── mod.rs └── uff │ ├── atom_types.rs │ ├── atom_types.txt │ ├── atom_typing.rs │ ├── core.rs │ ├── dihedral_bond.rs │ ├── generate_atom_types.py │ ├── inversion_centers.rs │ └── mod.rs ├── 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