ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

start porting some LAMMPS python module examples to python3 with compatibility to python2

Browse Source
This commit is contained in:
Axel Kohlmeyer
2016-07-19 16:59:57 -04:00
parent ec9c9a235a
commit 21ea3ccfb7
18 changed files with 148 additions and 109 deletions
Download Patch File Download Diff File Expand all files Collapse all files

9
python/examples/simple.py
View File

@ -11,13 +11,14 @@
# in.lammps = LAMMPS input script
# also need to uncomment either Pypar or mpi4py sections below
from __future__ import print_function
import sys
# parse command line
argv = sys.argv
if len(argv) != 2:
print "Syntax: simple.py in.lammps"
print("Syntax: simple.py in.lammps")
sys.exit()
infile = sys.argv[1]
@ -56,13 +57,13 @@ 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]
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]
print("Force on 1 atom via extract_variable:",fx[0])
# uncomment if running in parallel via Pypar
#print "Proc %d out of %d procs has" % (me,nprocs), lmp
#print("Proc %d out of %d procs has" % (me,nprocs), lmp)
#pypar.finalize()
# uncomment if running in parallel via mpi4py