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#!/usr/bin/env python -i
# preceding line should have path for Python on your machine
# demo.py
# Purpose: illustrate use of many library interface commands
# Syntax: demo.py
# uses in.demo as LAMMPS input script
from __future__ import print_function
import sys
# parse command line
argv = sys.argv
if len(argv) != 1:
print("Syntax: demo.py")
sys.exit()
from lammps import lammps, LAMMPS_INT, LMP_STYLE_GLOBAL, LMP_VAR_EQUAL, LMP_VAR_ATOM
lmp = lammps()
# test out various library functions after running in.demo
lmp.file("in.demo")
print("\nPython output:")
natoms = lmp.extract_global("natoms")
mass = lmp.extract_atom("mass")
x = lmp.extract_atom("x")
print("Natoms, mass, x[0][0] coord =",natoms,mass[1],x[0][0])
temp = lmp.extract_compute("thermo_temp", LMP_STYLE_GLOBAL, LAMMPS_INT)
print("Temperature from compute =",temp)
eng = lmp.extract_variable("eng",None, LMP_VAR_EQUAL)
print("Energy from equal-style variable =",eng)
vy = lmp.extract_variable("vy","all", LMP_VAR_ATOM)
print("Velocity component from atom-style variable =",vy[1])
vol = lmp.get_thermo("vol")
print("Volume from get_thermo = ",vol)
natoms = lmp.get_natoms()
print("Natoms from get_natoms =",natoms)
xc = lmp.gather_atoms("x",1,3)
print("Global coords from gather_atoms =",xc[0],xc[1],xc[31])
xc[0] = xc[0] + 1.0
lmp.scatter_atoms("x",1,3,xc)
print("Changed x[0][0] via scatter_atoms =",x[0][0])
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