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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
andsrc/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 andrestype
in thelammps.__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.