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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13233 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-03-13 22:06:20 +00:00
parent 9f8c7a438a
commit 6f706543fe
2 changed files with 41 additions and 24 deletions
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11
python/README
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@ -8,14 +8,13 @@ doc/Section_python.html and in doc/Section_start.html#start_5.
Basically you need to follow these steps in the src directory: Basically you need to follow these steps in the src directory:
% make makeshlib # creates Makefile.shlib % make g++ mode=shlib # build for whatever machine target you wish
% make -f Makefile.shlib g++ # build for whatever machine target you wish
% make install-python # may need to do this via sudo % make install-python # may need to do this via sudo
You can replace the last step with running the python/install.py You can replace the last step by a one-time setting of environment
script directly to give you more control over where two relevant files variables in your shell script. Or you can run the python/install.py
are installed, or by setting environment variables in your shell script directly to give you more control over where the two relevant
script. See doc/Section_python.html for details. files are installed. See doc/Section_python.html for details.
You can then launch Python and instantiate an instance of LAMMPS: You can then launch Python and instantiate an instance of LAMMPS:

52
python/lammps.py
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@ -17,7 +17,7 @@ import sys,traceback,types
from ctypes import * from ctypes import *
class lammps: class lammps:
def __init__(self,name="",cmdargs=None): def __init__(self,name="",cmdargs=None,ptr=None):
# load liblammps.so by default # load liblammps.so by default
# if name = "g++", load liblammps_g++.so # if name = "g++", load liblammps_g++.so
@ -30,28 +30,39 @@ class lammps:
traceback.print_exception(type,value,tb) traceback.print_exception(type,value,tb)
raise OSError,"Could not load LAMMPS dynamic library" raise OSError,"Could not load LAMMPS dynamic library"
# create an instance of LAMMPS # if no ptr provided, create an instance of LAMMPS
# don't know how to pass an MPI communicator from PyPar # don't know how to pass an MPI communicator from PyPar
# no_mpi call lets LAMMPS use MPI_COMM_WORLD # no_mpi call lets LAMMPS use MPI_COMM_WORLD
# cargs = array of C strings from args # cargs = array of C strings from args
# if ptr, then are embedding Python in LAMMPS input script
# ptr is the desired instance of LAMMPS
# just convert it to ctypes ptr and store in self.lmp
if cmdargs: if not ptr:
cmdargs.insert(0,"lammps.py") self.opened = 1
narg = len(cmdargs) if cmdargs:
cargs = (c_char_p*narg)(*cmdargs) cmdargs.insert(0,"lammps.py")
self.lmp = c_void_p() narg = len(cmdargs)
self.lib.lammps_open_no_mpi(narg,cargs,byref(self.lmp)) cargs = (c_char_p*narg)(*cmdargs)
self.lmp = c_void_p()
self.lib.lammps_open_no_mpi(narg,cargs,byref(self.lmp))
else:
self.lmp = c_void_p()
self.lib.lammps_open_no_mpi(0,None,byref(self.lmp))
# could use just this if LAMMPS lib interface supported it
# self.lmp = self.lib.lammps_open_no_mpi(0,None)
else: else:
self.lmp = c_void_p() self.opened = 0
self.lib.lammps_open_no_mpi(0,None,byref(self.lmp)) # magic to convert ptr to ctypes ptr
# could use just this if LAMMPS lib interface supported it pythonapi.PyCObject_AsVoidPtr.restype = c_void_p
# self.lmp = self.lib.lammps_open_no_mpi(0,None) pythonapi.PyCObject_AsVoidPtr.argtypes = [py_object]
self.lmp = c_void_p(pythonapi.PyCObject_AsVoidPtr(ptr))
def __del__(self): def __del__(self):
if self.lmp: self.lib.lammps_close(self.lmp) if self.lmp and self.opened: self.lib.lammps_close(self.lmp)
def close(self): def close(self):
self.lib.lammps_close(self.lmp) if self.opened: self.lib.lammps_close(self.lmp)
self.lmp = None self.lmp = None
def file(self,file): def file(self,file):
@ -142,6 +153,13 @@ class lammps:
return result return result
return None return None
# set variable value
# value is converted to string
# returns 0 for success, -1 if failed
def set_variable(self,name,value):
return self.lib.lammps_set_variable(self.lmp,name,str(value))
# return total number of atoms in system # return total number of atoms in system
def get_natoms(self): def get_natoms(self):