git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8649 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2012-08-14 15:40:43 +00:00
parent 7365c2cfe6
commit 1512b14f98
2 changed files with 35 additions and 26 deletions

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@ -3,41 +3,25 @@ and allows the LAMMPS library interface to be invoked from Python,
either from a script or interactively.
Details on the Python interface to LAMMPS and how to build LAMMPS as a
shared library for use with Python are given in
doc/Section_python.html.
shared library, for use with Python, are given in
doc/Section_python.html and in doc/Section_start.html#start_5.
Basically you need to follow these 3 steps:
Basically you need to follow these steps in the src directory:
a) Add paths to environment variables in your shell script
% make makeshlib # creates Makefile.shlib
% make -f Makefile.shlib g++ # or whatever machine target you wish
% make install-python # may need to do this via sudo
For example, for csh or tcsh, add something like this to ~/.cshrc:
setenv PYTHONPATH ${PYTHONPATH}:/home/sjplimp/lammps/python
setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src
setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src/STUBS
The latter is only necessary if you will use the MPI stubs library
instead of an MPI installed on your machine.
b) Build LAMMPS as a dynamic library, including dynamic versions of
any libraries it includes for the packages you have installed,
e.g. STUBS, MPI, FFTW, JPEG, package libs.
From the src directory:
% make makeshlib
% make -f Makefile.shlib g++
If successful, this results in the file src/liblmp_g++.so
c) Launch Python and import the LAMMPS wrapper
You can then launch Python and instantiate an instance of
LAMMPS:
% python
>>> from lammps import lammps
>>> lmp = lammps()
If that gives no errors, you have succesfully wrapped LAMMPS with
Python.
Python. See doc/Section_python.html#py_5 for tests you can then use
to run LAMMPS both in serial or parallel thru Python.
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