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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.
-------------------------------------------------------------------
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.
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