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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
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_tool.py real-time viz from GL tool in Pizza.py
vizplotgui_tool.py combination of viz.py and plot.py and gui.py
Run them with the following input scripts and arguments:
For the viz_tool.py and vizplotgui_tool.py commands, replace "tool"
with "gl" or "atomeye" or "pymol", depending on what visualization
package you have installed. We hope to add a VMD option soon.
Note that for GL, you need to be able to run the Pizza.py GL tool,
which is included in the pizza sub-directory. See the Pizza.py doc
pages for more info:
http://www.sandia.gov/~sjplimp/pizza.html
Note that for AtomEye, you need version 3, and their is a line in the
scripts that specifies the path and name of the executable. See
the AtomEye WWW pages for more details:
http://mt.seas.upenn.edu/Archive/Graphics/A/
http://mt.seas.upenn.edu/Archive/Graphics/A3/A3.html
Note that for PyMol, you need to have built and installed the
open-source version of PyMol in your Python, so that you can import it
from a Python script. See the AtomEye WWW pages for more details:
http://www.pymol.org/
http://sourceforge.net/scm/?type=svn&group_id=4546
The latter link is to the open-source version.
You can run a particular script in either of the following ways:
% trivial.py in.trivial
% python -i trivial.py in.trivial
The former assumes that you have changed the first line of the script
to point to the Python installed on your box.
Run the Python scripts with the following LAMMPS 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
viz_tool.py in.viz 100 5000
vizplotgui_tool.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.
Each script has more documentation in the file that explains how to
use it and what it is doing.