2.5. Extending the Python interface — LAMMPS documentation

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# 2.5. Extending the Python interface

As noted previously, most of the `lammps` Python class methods correspond one-to-one with the functions in the LAMMPS library interface in `src/library.cpp` and `library.h`. This means you can extend the Python wrapper by following these steps:

- Add a new interface function to `src/library.cpp` and `src/library.h`.

- Rebuild LAMMPS as a shared library.

- Add a wrapper method to `python/lammps/core.py` for this interface function.

- Define the corresponding `argtypes` list and `restype` in the `lammps.__init__()` function.

- Re-install the shared library and the python module, if needed

- You should now be able to invoke the new interface function from a Python script.