git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13238 f3b2605a-c512-4ea7-a41b-209d697bcdaa

examples/python/in.python

@@ -0,0 +1,64 @@
+# 3d Lennard-Jones melt with Python functions added
+
+units		lj
+atom_style	atomic
+
+lattice		fcc 0.8442
+region		box block 0 10 0 10 0 10
+create_box	1 box
+create_atoms	1 box
+mass		1 1.0
+
+velocity	all create 1.44 87287 loop geom
+
+pair_style	lj/cut 2.5
+pair_coeff	1 1 1.0 1.0 2.5
+
+neighbor	0.3 bin
+neigh_modify	delay 0 every 1 check yes
+
+fix		1 all nve
+
+run		10
+
+# 1st Python function
+# example of catching a syntax error
+
+python          simple here """
+def simple():
+  import exceptions
+  print "Inside simple function"
+  try:
+    foo += 1
+  except Exception, e:
+    print "FOO error:",e
+"""
+
+python          simple invoke
+
+# 2nd Python function
+# example of returning the function value to a python-style variable
+# invoke it twice
+
+variable        fact python factorial
+python          factorial input 1 v_n return v_fact format ii here """
+def factorial(n):
+  if n == 1: return 1
+  return n*factorial(n-1)
+"""
+
+variable        n string 10
+python          factorial invoke
+print           "Factorial of $n = ${fact}"
+
+variable        n string 20
+python          factorial invoke
+print           "Factorial of $n = ${fact}"
+
+# 3rd Python function
+# example of calling back to LAMMPS and writing a run loop in Python
+
+variable        cut string 0.0
+
+python          loop input 4 10 1.0 -4.0 SELF format iffp file funcs.py
+python          loop invoke