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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14328 f3b2605a-c512-4ea7-a41b-209d697bcdaa

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sjplimp
2015-12-09 21:10:06 +00:00
parent 6eed163c7b
commit 900a3aaf9d
2 changed files with 93 additions and 22 deletions
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69
python/lammps.py
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@ -19,9 +19,24 @@ from os.path import dirname,abspath,join
from inspect import getsourcefile
class lammps:
def __init__(self,name="",cmdargs=None,ptr=None):
# detect if Python is using version of mpi4py that can pass a communicator
has_mpi4py_v2 = False
try:
from mpi4py import MPI
from mpi4py import __version__ as mpi4py_version
if mpi4py_version.split('.')[0] == '2':
has_mpi4py_v2 = True
except:
pass
# create instance of LAMMPS
def __init__(self,name="",cmdargs=None,ptr=None,comm=None):
# determine module location
modpath = dirname(abspath(getsourcefile(lambda:0)))
# load liblammps.so by default
@ -37,6 +52,7 @@ class lammps:
# if no ptr provided, create an instance of LAMMPS
# don't know how to pass an MPI communicator from PyPar
# but we can pass an MPI communicator from mpi4py v2.0.0 and later
# no_mpi call lets LAMMPS use MPI_COMM_WORLD
# cargs = array of C strings from args
# if ptr, then are embedding Python in LAMMPS input script
@ -44,18 +60,49 @@ class lammps:
# just convert it to ctypes ptr and store in self.lmp
if not ptr:
self.opened = 1
if cmdargs:
cmdargs.insert(0,"lammps.py")
narg = len(cmdargs)
cargs = (c_char_p*narg)(*cmdargs)
# with mpi4py v2, can pass MPI communicator to LAMMPS
# need to adjust for type of MPI communicator object
# allow for int (like MPICH) or void* (like OpenMPI)
if lammps.has_mpi4py_v2 and comm != None:
if lammps.MPI._sizeof(lammps.MPI.Comm) == sizeof(c_int):
MPI_Comm = c_int
else:
MPI_Comm = c_void_p
narg = 0
cargs = 0
if cmdargs:
cmdargs.insert(0,"lammps.py")
narg = len(cmdargs)
cargs = (c_char_p*narg)(*cmdargs)
self.lib.lammps_open.argtypes = [c_int, c_char_p*narg, \
MPI_Comm, c_void_p()]
else:
self.lib.lammps_open.argtypes = [c_int, c_int, \
MPI_Comm, c_void_p()]
self.lib.lammps_open.restype = None
self.opened = 1
self.lmp = c_void_p()
self.lib.lammps_open_no_mpi(narg,cargs,byref(self.lmp))
comm_ptr = lammps.MPI._addressof(comm)
comm_val = MPI_Comm.from_address(comm_ptr)
self.lib.lammps_open(narg,cargs,comm_val,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)
self.opened = 1
if cmdargs:
cmdargs.insert(0,"lammps.py")
narg = len(cmdargs)
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:
self.opened = 0
# magic to convert ptr to ctypes ptr