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.