forked from lijiext/lammps
82 lines
3.1 KiB
Plaintext
82 lines
3.1 KiB
Plaintext
"Higher level section"_Python_head.html - "LAMMPS WWW Site"_lws -
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"LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Commands_all.html)
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:line
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Example Python scripts that use LAMMPS :h3
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These are the Python scripts included as demos in the python/examples
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directory of the LAMMPS distribution, to illustrate the kinds of
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things that are possible when Python wraps LAMMPS. If you create your
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own scripts, send them to us and we can include them in the LAMMPS
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distribution.
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trivial.py, read/run a LAMMPS input script through Python,
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demo.py, invoke various LAMMPS library interface routines,
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simple.py, run in parallel, similar to examples/COUPLE/simple/simple.cpp,
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split.py, same as simple.py but running in parallel on a subset of procs,
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gui.py, GUI go/stop/temperature-slider to control LAMMPS,
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plot.py, real-time temperature plot with GnuPlot via Pizza.py,
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viz_tool.py, real-time viz via some viz package,
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vizplotgui_tool.py, combination of viz_tool.py and plot.py and gui.py :tb(c=2)
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:line
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For the viz_tool.py and vizplotgui_tool.py commands, replace "tool"
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with "gl" or "atomeye" or "pymol" or "vmd", depending on what
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visualization package you have installed.
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Note that for GL, you need to be able to run the Pizza.py GL tool,
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which is included in the pizza sub-directory. See the "Pizza.py doc
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pages"_pizza for more info:
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:link(pizza,http://www.sandia.gov/~sjplimp/pizza.html)
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Note that for AtomEye, you need version 3, and there is a line in the
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scripts that specifies the path and name of the executable. See the
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AtomEye WWW pages "here"_atomeye or "here"_atomeye3 for more details:
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http://mt.seas.upenn.edu/Archive/Graphics/A
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http://mt.seas.upenn.edu/Archive/Graphics/A3/A3.html :pre
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:link(atomeye,http://mt.seas.upenn.edu/Archive/Graphics/A)
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:link(atomeye3,http://mt.seas.upenn.edu/Archive/Graphics/A3/A3.html)
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The latter link is to AtomEye 3 which has the scripting
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capability needed by these Python scripts.
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Note that for PyMol, you need to have built and installed the
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open-source version of PyMol in your Python, so that you can import it
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from a Python script. See the PyMol WWW pages "here"_pymolhome or
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"here"_pymolopen for more details:
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http://www.pymol.org
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http://sourceforge.net/scm/?type=svn&group_id=4546 :pre
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:link(pymolhome,http://www.pymol.org)
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:link(pymolopen,http://sourceforge.net/scm/?type=svn&group_id=4546)
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The latter link is to the open-source version.
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Note that for VMD, you need a fairly current version (1.8.7 works for
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me) and there are some lines in the pizza/vmd.py script for 4 PIZZA
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variables that have to match the VMD installation on your system.
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:line
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See the python/README file for instructions on how to run them and the
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source code for individual scripts for comments about what they do.
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Here are screenshots of the vizplotgui_tool.py script in action for
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different visualization package options. Click to see larger images:
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:image(JPG/screenshot_gl_small.jpg,JPG/screenshot_gl.jpg)
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:image(JPG/screenshot_atomeye_small.jpg,JPG/screenshot_atomeye.jpg)
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:image(JPG/screenshot_pymol_small.jpg,JPG/screenshot_pymol.jpg)
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:image(JPG/screenshot_vmd_small.jpg,JPG/screenshot_vmd.jpg)
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