Automatically append input file to nwchemcmd

% python nwchem_wrap.py file pw w.nw

% mpirun -np 2 lmp_mpi -v mode file < in.client.h2o

% python nwchem_wrap.py file ao h2o_dft.nw

% python nwchem_wrap.py file ao h2o.nw

ZMQ mode of messaging:

% python nwchem_wrap.py zmq pw w.nw

% mpirun -np 2 lmp_mpi -v mode zmq < in.client.h2o

% python nwchem_wrap.py zmq ao h2o_dft.nw

% python nwchem_wrap.py zmq ao h2o.nw

# comment out 2nd line once 1st line is correct for your system

nwchemcmd = "mpirun -np 1 /usr/bin/nwchem nwchem_lammps.nw > "

nwchemcmd = "mpirun -np 1 /usr/bin/nwchem"

nwchemcmd = "touch tmp"

# enums matching FixClientMD class in LAMMPS

  i += 1

  log = "nwchem_lammps.out"

  archive = "nwchem_logs/nwchem_lammps" + str(i) + ".out"

  cmd = nwchemcmd + log

  cmd = nwchemcmd + " nwchem_lammps.nw > " log

  print("\nLaunching NWChem ...")

  print(cmd)

  subprocess.check_output(cmd,stderr=subprocess.STDOUT,shell=True)