# -------------------------------------
# main program
# command-line args
#
if len(sys.argv) != 4:
print("Syntax: python nwchem_wrap.py file/zmq ao/pw input_template")
sys.exit(1)
comm_mode = sys.argv[1]
basis_type = sys.argv[2]
input_template = sys.argv[3]
if comm_mode == "file": cs = CSlib(1, comm_mode, "tmp.couple", None)
elif comm_mode == "zmq": cs = CSlib(1, comm_mode, "*:5555", None)
else:
print("Syntax: python nwchem_wrap.py file/zmq")
sys.exit(1)
natoms = 0
box = []
if basis_type == "ao":
natoms = nwchem_setup_ao(input_template)
elif basis_type == "pw":
natoms, box = nwchem_setup_pw(input_template)
# initial message for AIMD protocol
msgID, nfield, fieldID, fieldtype, fieldlen = cs.recv()
print "Syntax: python server.py mode N dtype"
print " mode = file or zmq"
print " N = length of data vectors"
print " dtype = 1/2/3 = list, Numpy, ctypes"
sys.exit(1)
mode = sys.argv[1]
nlen = int(sys.argv[2])
dtype = int(sys.argv[3])
if nlen < 1: error("Nlen < 1")
if dtype < 1 or dtype > 3: error("Dtype < 1 or dtype > 3")
# setup messaging
if mode == "file": cs = CSlib(1,mode,"tmp.couple",None)
elif mode == "zmq": cs = CSlib(1,mode,"*:5555",None)
else: error("Invalid mode")
# setup data according to dtype
nper = 3
if dtype == 1:
sint = nlen*[0]
sint64 = nlen*[0]
sfloat = nlen*[0.0]
sdouble = nlen*[0.0]
sarray = [[0]*nper for i in range(nlen)]
elif dtype == 2:
print " type = 1/2/3 = list, Numpy, ctypes"
sys.exit(1)
mode = sys.argv[1]
nlen = int(sys.argv[2])
dtype = int(sys.argv[3])
if nlen < 1: error("Nlen < 1")
if dtype < 1 or dtype > 3: error("Type < 1 or type > 3")
# setup messaging
mpifree = 0
if mode == "file":
cs = CSlib(1, mode, "tmp.couple", world)
elif mode == "zmq":
cs = CSlib(1, mode, "*:5555", world)
elif mode == "mpi/one":
mpifree = 1
onlyserver = world.Split(1, me)
me = onlyserver.rank
nprocs = onlyserver.size
both = world
world = onlyserver
cs = CSlib(1, mode, both, world)
elif mode == "mpi/two":
cs = CSlib(1, mode, "tmp.couple", world)
else:
error("Invalid mode")
print " Niter = # of iterations"
print " dtype = 1/2/3 = list, Numpy, ctypes"
sys.exit(1)
mode = sys.argv[1]
nlen = int(sys.argv[2])
niter = int(sys.argv[3])
dtype = int(sys.argv[4])
if nlen < 1: error("Nlen < 1")
if niter < 1: error("Niter < 1")
if dtype < 1 or dtype > 3: error("Dtype < 1 or dtype > 3")
# setup messaging
if mode == "file": cs = CSlib(0, mode, "tmp.couple", None)
elif mode == "zmq": cs = CSlib(0, mode, "localhost:5555", None)
else: error("Invalid mode")
# setup data according to dtype
nper = 3
if dtype == 1:
sint = nlen * [0]
sint64 = nlen * [0]
sfloat = nlen * [0]
sdouble = nlen * [0]
sarray = [[0] * nper for i in range(nlen)]
elif dtype == 2: