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This directory contains Python code which wraps LAMMPS as a library This directory contains Python code which wraps LAMMPS as a library
and allows the LAMMPS library interface to be invoked from Python, and allows the LAMMPS library interface to be invoked from Python,
either from a script or interactively. either from a Python script or using Python interactively.
Details on the Python interface to LAMMPS and how to build LAMMPS as a Details on the Python interface to LAMMPS and how to build LAMMPS as a
shared library, for use with Python, are given in shared library, for use with Python, are given in
@ -16,16 +16,22 @@ variables in your shell script. Or you can run the python/install.py
script directly to give you more control over where the two relevant script directly to give you more control over where the two relevant
files are installed. See doc/Section_python.html for details. files are installed. See doc/Section_python.html for details.
You can then launch Python and instantiate an instance of LAMMPS: You should then be able to launch Python and instantiate an instance
of LAMMPS:
% python % python
>>> from lammps import lammps >>> from lammps import lammps
>>> lmp = lammps() >>> lmp = lammps()
If that gives no errors, you have succesfully wrapped LAMMPS with If that gives no errors, you have succesfully wrapped LAMMPS with
Python. See doc/Section_python.html#py_5 for tests you can then use Python. See doc/Section_python.html#py_7 for tests you can then use
to run LAMMPS both in serial or parallel thru Python. to run LAMMPS both in serial or parallel thru Python.
Note that you can also invoke Python code from within a LAMMPS input
script, using the "python" command. See the doc/python.html doc page
for details. The Python code you invoke can also call back to LAMMPS
using the same interface described here for wrapping LAMMPS.
------------------------------------------------------------------- -------------------------------------------------------------------
Once you have successfully wrapped LAMMPS, you can run the Python Once you have successfully wrapped LAMMPS, you can run the Python