in.python
No OneTemporary
Actions

Subscribers

None

File Metadata

	# 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 """
	from __future__ import print_function

	def simple():
	print("Inside simple function")
	try:
	foo += 1
	except Exception as 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