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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.
and allows the LAMMPS library interface to be invoked from Python,
either from a script or interactively.
Details on how to build and use this Python interface are given in
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.
Basically you have to extend the Python on your box to include the
LAMMPS wrappers:
Basically you need to follow these 3 steps:
python setup_serial.py build # for serial LAMMPS and Python
sudo python setup_serial.py install
a) Add paths to environment variables in your shell script
python setup.py build # for parallel LAMMPS and Python
sudo python setup.py install
For example, for csh or tcsh, add something like this to ~/.cshrc:
but there are several issues to be aware of, as discussed in the doc
pages.
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
% python
>>> from lammps import lammps
>>> lmp = lammps()
If that gives no errors, you have succesfully wrapped LAMMPS with
Python.
-------------------------------------------------------------------
Once you have successfully built and tested the wrappers, you can run
the Python scripts in the examples sub-directory:
Once you have successfully wrapped LAMMPS, 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