21 lines
806 B
ReStructuredText
21 lines
806 B
ReStructuredText
Extending the Python interface
|
|
******************************************
|
|
|
|
As noted previously, most of the :py:class:`lammps <lammps.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.
|
|
|
|
|