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Merge branch 'master' into lammps-icms

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Resolved Conflicts:
	python/lammps.py
	src/MAKE/Makefile.mingw
	src/MAKE/Makefile.openmpi
	src/MAKE/Makefile.serial
	src/MAKE/Makefile.serial_debug
	src/USER-CUDA/verlet_cuda.cpp
This commit is contained in:
Axel Kohlmeyer
2012-08-14 03:35:29 -04:00
parent 86b3cbad71 3fea520ef9
commit 01830d476b
117 changed files with 2365 additions and 1679 deletions
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22
python/lammps.py
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@ -26,28 +26,26 @@ LMPDPTRPTR = 4
LOCATION = os.path.dirname(__file__)
class lammps:
def __init__(self,args=None):
def __init__(self,name="",cmdlineargs=None):
# attempt to load parallel library first, serial library next
# could provide caller a flag to choose which library to load
# load liblmp.so by default
# if name = "g++", load liblmp_g++.so
try:
self.lib = CDLL(os.path.join(LOCATION, "_lammps.so"))
if not name: self.lib = CDLL("liblmp.so")
else: self.lib = CDLL("liblmp_%s.so" % name)
except:
try:
self.lib = CDLL(os.path.join(LOCATION, "_lammps_serial.so"))
except:
raise OSError,"Could not load LAMMPS dynamic library"
raise OSError,"Could not load LAMMPS dynamic library"
# create an instance of LAMMPS
# don't know how to pass an MPI communicator from PyPar
# no_mpi call lets LAMMPS use MPI_COMM_WORLD
# cargs = array of C strings from args
if args:
args.insert(0,"lammps.py")
narg = len(args)
cargs = (c_char_p*narg)(*args)
if cmdlineargs:
cmdlineargs.insert(0,"lammps.py")
narg = len(cmdlineargs)
cargs = (c_char_p*narg)(*cmdlineargs)
self.lmp = c_void_p()
self.lib.lammps_open_no_mpi(narg,cargs,byref(self.lmp))
else: