For Python to invoke LAMMPS, there are 2 files it needs to have:
Lammps.py is the Python wrapper on the LAMMPS library interface. -Liblmp.so is the shared LAMMPS library that Python loads, as described -above. +Liblammps.so is the shared LAMMPS library that Python loads, as +described above.
You can insure Python can find these files in one of two ways:
@@ -125,32 +125,38 @@ this to your ~/.cshrc file, one line for each of the two files:setenv PYTHONPATH $PYTHONPATH:/home/sjplimp/lammps/python setenv LD_LIBRARY_PATH $LD_LIBRARY_PATH:/home/sjplimp/lammps/src-
If you run the python/install.py script, you need to rerun it every +
If you use the python/install.py script, you need to invoke it every time you rebuild LAMMPS (as a shared library) or make changes to the python/lammps.py file.
You can invoke install.py from the python directory as
-% python install.py +% python install.py libdir pydir-Prefix this command with "sudo" if it does not allow you to copy files -into the Python site-packages directory. If you do this, make sure -that the Python run by root is the same as the Python you run. -E.g. you may need to do something like +
The optional libdir is where to copy the LAMMPS shared library to; +the default is /usr/local/lib. The optional pydir is where to copy +the lammps.py file to; the default is the site-packages directory +of the Python running the install script.
-% sudo /usr/local/bin/python install.py +Prefix the python command with "sudo" if it does not allow you to copy +files into system directories. If you do this, make sure that the +Python that root runs is the same as the Python you run. E.g. you may +need to do something like +
+% sudo /usr/local/bin/python install.py libdir pydirYou can also invoke install.py from the src directory as
% make install-python-Again, you may need to prefix this with "sudo". In this mode you -cannot control which Python root invokes. +
In this mode you cannot append optional arguments. Again, you may +need to prefix this with "sudo". In this mode you cannot control +which Python is invoked by root.
Note that if you want Python to be able to load different versions of the LAMMPS shared library (see this section below), you will -need to manually copy files like lmplmp_g++.so into the site-packages -directory as well. This is not needed if you set the LD_LIBRARY_PATH +need to manually copy files like lmplammps_g++.so into the appropriate +system directory. This is not needed if you set the LD_LIBRARY_PATH environment variable as described above.
@@ -368,8 +374,8 @@ at the file src/library.cpp you will see that they correspond one-to-one with calls you can make to the LAMMPS library from a C++ or C or Fortran program. -lmp = lammps() # create a LAMMPS object using the default liblmp.so library -lmp = lammps("g++") # create a LAMMPS object using the liblmp_g++.so library +lmp = lammps() # create a LAMMPS object using the default liblammps.so library +lmp = lammps("g++") # create a LAMMPS object using the liblammps_g++.so library lmp = lammps("",list) # ditto, with command-line args, e.g. list = ["-echo","screen"] lmp = lammps("g++",list)diff --git a/doc/Section_python.txt b/doc/Section_python.txt index 5e3d8f54fd..26a7bdbab0 100644 --- a/doc/Section_python.txt +++ b/doc/Section_python.txt @@ -103,11 +103,11 @@ system. For Python to invoke LAMMPS, there are 2 files it needs to have: python/lammps.py -src/liblmp.so :ul +src/liblammps.so :ul Lammps.py is the Python wrapper on the LAMMPS library interface. -Liblmp.so is the shared LAMMPS library that Python loads, as described -above. +Liblammps.so is the shared LAMMPS library that Python loads, as +described above. You can insure Python can find these files in one of two ways: @@ -121,32 +121,38 @@ this to your ~/.cshrc file, one line for each of the two files: setenv PYTHONPATH ${PYTHONPATH}:/home/sjplimp/lammps/python setenv LD_LIBRARY_PATH ${LD_LIBRARY_PATH}:/home/sjplimp/lammps/src :pre -If you run the python/install.py script, you need to rerun it every +If you use the python/install.py script, you need to invoke it every time you rebuild LAMMPS (as a shared library) or make changes to the python/lammps.py file. You can invoke install.py from the python directory as -% python install.py :pre +% python install.py [libdir] [pydir] :pre -Prefix this command with "sudo" if it does not allow you to copy files -into the Python site-packages directory. If you do this, make sure -that the Python run by root is the same as the Python you run. -E.g. you may need to do something like +The optional libdir is where to copy the LAMMPS shared library to; +the default is /usr/local/lib. The optional pydir is where to copy +the lammps.py file to; the default is the site-packages directory +of the Python running the install script. -% sudo /usr/local/bin/python install.py :pre +Prefix the python command with "sudo" if it does not allow you to copy +files into system directories. If you do this, make sure that the +Python that root runs is the same as the Python you run. E.g. you may +need to do something like + +% sudo /usr/local/bin/python install.py [libdir] [pydir] :pre You can also invoke install.py from the src directory as % make install-python :pre -Again, you may need to prefix this with "sudo". In this mode you -cannot control which Python root invokes. +In this mode you cannot append optional arguments. Again, you may +need to prefix this with "sudo". In this mode you cannot control +which Python is invoked by root. Note that if you want Python to be able to load different versions of the LAMMPS shared library (see "this section"_#py_5 below), you will -need to manually copy files like lmplmp_g++.so into the site-packages -directory as well. This is not needed if you set the LD_LIBRARY_PATH +need to manually copy files like lmplammps_g++.so into the appropriate +system directory. This is not needed if you set the LD_LIBRARY_PATH environment variable as described above. :line @@ -363,8 +369,8 @@ at the file src/library.cpp you will see that they correspond one-to-one with calls you can make to the LAMMPS library from a C++ or C or Fortran program. -lmp = lammps() # create a LAMMPS object using the default liblmp.so library -lmp = lammps("g++") # create a LAMMPS object using the liblmp_g++.so library +lmp = lammps() # create a LAMMPS object using the default liblammps.so library +lmp = lammps("g++") # create a LAMMPS object using the liblammps_g++.so library lmp = lammps("",list) # ditto, with command-line args, e.g. list = \["-echo","screen"\] lmp = lammps("g++",list) :pre