add integration testing for python module

test/lib_python/Makefile

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+# Hey emacs, this is a -*- Makefile -*- !
+SHELL=/bin/sh
+INPUTS=$(wildcard in.*.py)
+OUTPUTS=$(INPUTS:in.%.py=log.%-$(MACH)$(TAG))
+LIB=liblammps.so lammps.py
+
+default:
+	@echo Run tests with "make test MACH=<build make target> MPICMD=<MPI launch command> LMPFLAGS=<additional flags for LAMMPS>"
+
+test: $(LIB) $(OUTPUTS)
+
+log.%-$(MACH)$(TAG): in.%.py $(LIB)
+	$(MPICMD) python  $(LMPFLAGS)  $<
+	mv log.lammps $@
+
+clean:
+	-rm -f log.*
+	

test/lib_python/in.simple

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+# 3d Lennard-Jones melt
+
+units		lj
+timer		off
+atom_style	atomic
+atom_modify	map array
+
+lattice		fcc 0.8442
+region		box block 0 4 0 4 0 4
+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 20 check no
+
+fix		1 all nve
+
+variable        fx atom fx
+
+run		10
+info		all

test/lib_python/in.simple-001.py

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+#!/usr/bin/env 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
+
+infile = 'in.simple'
+me = 0
+
+from lammps import lammps
+lmp = lammps(cmdargs=['-echo','screen'])
+
+# run infile one line at a time
+
+lines = open(infile,'r').readlines()
+for line in lines: lmp.command(line)
+
+lmp.command("run 10")
+x = lmp.gather_atoms("x",1,3)
+epsilon = 0.1
+x[0] += epsilon
+lmp.scatter_atoms("x",1,3,x)
+lmp.command("run 1");
+
+f = lmp.extract_atom("f",3)
+print "Force on 1 atom via extract_atom: ",f[0][0]
+
+fx = lmp.extract_variable("fx","all",1)
+print "Force on 1 atom via extract_variable:",fx[0]
+