├── .gitignore ├── .travis.yml ├── LICENSE ├── README.md ├── lammps_data ├── __init__.py ├── angles.py ├── ase.py ├── bonds.py ├── crystal.py ├── dihedrals.py └── uff_table.py ├── requirements.txt ├── tests ├── HKUST-1.cif ├── IRMOF-1.cif ├── ZIF-8.xyz ├── __init__.py ├── test_atom_typing.py ├── test_calculate_angle.py ├── test_calculate_bond_length.py ├── test_extrapolate_bonds.py ├── test_extrapolate_periodic_bonds.py ├── test_get_angles.py ├── test_get_dihedrals.py ├── test_irmof1.py ├── test_uff_table.py ├── test_unit_cell_vectors.py └── test_zif8.py └── uff-parameters.csv /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/kbsezginel/lammps-data-file/HEAD/.gitignore -------------------------------------------------------------------------------- /.travis.yml: -------------------------------------------------------------------------------- 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