This directory contains Python code which wraps LAMMPS as a library and allows the library interface to be invoked from a Python, either from a script or interactively.

Details on how to build and use this Python interface are given in doc/Section_python.html.

Basically you have to extend the Python on your box to include the LAMMPS wrappers:

python setup_serial.py build # for serial LAMMPS and Python sudo python setup_serial.py install

python setup.py build # for parallel LAMMPS and Python sudo python setuppy install

but there are several issues to be aware of, as discussed in the doc pages.

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Once you have successfully built and tested the wrappers, you can run the Python scripts in the examples sub-directory:

trivial.py read/run a LAMMPS input script thru Python demo.py invoke various LAMMPS library interface routines simple.py mimic operation of couple/simple/simple.cpp in Python gui.py GUI go/stop/temperature-slider to control LAMMPS plot.py real-time temeperature plot with GnuPlot via Pizza.py viz.py real-time viz from GL tool in Pizza.py vizplotgui.py combination of viz.py and plot.py and gui.py

Run them with the following input scripts and arguments:

trivial.py in.trivial demo.py simple.py in.simple gui.py in.gui 100 plot.py in.plot 10 1000 thermo_temp viz.py in.viz 100 5000 vizplotgui.py in.viz 100 thermo_temp

You can un-comment the Pypar calls if you want to run these in parallel.

Each script has more documentation at the top of the file that explains how to use it.