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release version 3.0.0 on 2014-01-23_20-29-19

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kloss
2014-01-23 20:29:19 +01:00
parent d68334d649
commit 613c6db0a3
4818 changed files with 997900 additions and 193977 deletions
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8
python/examples/simple.py
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@ -1,4 +1,4 @@
#!/usr/local/bin/python -i
#!/usr/bin/env python -i
# preceeding line should have path for Python on your machine
# simple.py
@ -18,6 +18,7 @@ if len(argv) != 2:
infile = sys.argv[1]
me = 0
# uncomment if running in parallel via Pypar
#import pypar
#me = pypar.rank()
@ -38,12 +39,11 @@ for line in lines: lmp.command(line)
# run a single step with changed coords
lmp.command("run 10")
x = lmp.get_coords()
x = lmp.gather_atoms("x",1,3)
epsilon = 0.1
x[0] += epsilon
lmp.put_coords(x)
lmp.scatter_atoms("x",1,3,x)
lmp.command("run 1");
lmp.command("run 1")
# uncomment if running in parallel via Pypar
#print "Proc %d out of %d procs has" % (me,nprocs), lmp