48 lines
1.6 KiB
Plaintext
48 lines
1.6 KiB
Plaintext
This directory contains Python code which wraps LAMMPS as a library
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and allows the library interface to be invoked from a Python, either
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from a script or interactively.
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Details on how to build and use this Python interface are given in
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doc/Section_python.html.
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Basically you have to extend the Python on your box to include the
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LAMMPS wrappers:
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python setup_serial.py build # for serial LAMMPS and Python
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sudo python setup_serial.py install
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python setup.py build # for parallel LAMMPS and Python
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sudo python setuppy install
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but there are several issues to be aware of, as discussed in the doc
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pages.
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-------------------------------------------------------------------
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Once you have successfully built and tested the wrappers, you can run
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the Python scripts in the examples sub-directory:
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trivial.py read/run a LAMMPS input script thru Python
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demo.py invoke various LAMMPS library interface routines
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simple.py mimic operation of couple/simple/simple.cpp in Python
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gui.py GUI go/stop/temperature-slider to control LAMMPS
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plot.py real-time temeperature plot with GnuPlot via Pizza.py
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viz.py real-time viz from GL tool in Pizza.py
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vizplotgui.py combination of viz.py and plot.py and gui.py
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Run them with the following input scripts and arguments:
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trivial.py in.trivial
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demo.py
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simple.py in.simple
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gui.py in.gui 100
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plot.py in.plot 10 1000 thermo_temp
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viz.py in.viz 100 5000
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vizplotgui.py in.viz 100 thermo_temp
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You can un-comment the Pypar calls if you want to run these in
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parallel.
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Each script has more documentation at the top of the file that
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explains how to use it.
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