git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5201 f3b2605a-c512-4ea7-a41b-209d697bcdaa

python/examples/simple.py

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+#!/usr/local/bin/python -i
+# preceeding line should have path for Python on your machine
+
+# simple.py
+# Purpose: mimic operation of couple/simple/simple.cpp via Python
+# Syntax:  simple.py in.lammps
+#          in.lammps = LAMMPS input script
+
+import sys
+
+# parse command line
+
+argv = sys.argv
+if len(argv) != 2:
+  print "Syntax: simple.py in.lammps"
+  sys.exit()
+
+infile = sys.argv[1]
+
+me = 0
+# uncomment if running in parallel via Pypar
+#import pypar
+#me = pypar.rank()
+#nprocs = pypar.size()
+
+from lammps import lammps
+lmp = lammps()
+
+# run infile one line at a time
+
+lines = open(infile,'r').readlines()
+for line in lines: lmp.command(line)
+
+# run 10 more steps
+# get coords from LAMMPS
+# change coords of 1st atom
+# put coords back into LAMMPS
+# run a single step with changed coords
+
+lmp.command("run 10")
+x = lmp.get_coords()
+epsilon = 0.1
+x[0] += epsilon
+lmp.put_coords(x)
+lmp.command("run 1");
+lmp.command("run 1")
+
+# uncomment if running in parallel via Pypar
+#print "Proc %d out of %d procs has" % (me,nprocs), lmp
+#pypar.finalize()