2.15. Extending the library and Python interface

As noted above, these 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 via the following 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.py for this interface function.

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