update lammps python wrapper to support passing in a communicator from mpi4py

python/lammps.py

@@ -18,8 +18,19 @@ from ctypes import *
 from os.path import dirname,abspath,join
 from inspect import getsourcefile
 
+
 class lammps:
-  def __init__(self,name="",cmdargs=None,ptr=None):
+  # detect, if we use a 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
+
+  def __init__(self,name="",cmdargs=None,ptr=None,comm=None):
 
     # determine module location
     modpath = dirname(abspath(getsourcefile(lambda:0)))
@@ -37,6 +48,7 @@ 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 +56,47 @@ class lammps:
     #   just convert it to ctypes ptr and store in self.lmp
     
     if not ptr:
-      self.opened = 1
+      # with mpi4py we can pass communicators into the LAMMPS object but
-      if cmdargs:
+      # we need to adjust type for the MPI communicator object depending
-        cmdargs.insert(0,"lammps.py")
+      # on whether it is an int (like MPICH) or a void* (like OpenMPI)
-        narg = len(cmdargs)
+      if lammps.has_mpi4py_v2 and comm != None:
-        cargs = (c_char_p*narg)(*cmdargs)
+        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.opened = 1
-        self.lib.lammps_open_no_mpi(0,None,byref(self.lmp))
+        if cmdargs:
-        # could use just this if LAMMPS lib interface supported it
+          cmdargs.insert(0,"lammps.py")
-        # self.lmp = self.lib.lammps_open_no_mpi(0,None)
+          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