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Add Python 3 compatibility to PYTHON package

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This commit is contained in:
Richard Berger
2017-04-11 20:24:42 -04:00
parent 4da8c1c4e2
commit 9a027a01da
6 changed files with 58 additions and 23 deletions
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6
examples/python/funcs.py
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@ -1,9 +1,10 @@
# Python function that implements a loop of short runs
# calls back to LAMMPS via "lmp" instance
# lammps() must be called with ptr=lmpptr for this to work
from __future__ import print_function
def loop(N,cut0,thresh,lmpptr):
print "LOOP ARGS",N,cut0,thresh,lmpptr
print("LOOP ARGS",N,cut0,thresh,lmpptr)
from lammps import lammps
lmp = lammps(ptr=lmpptr)
natoms = lmp.get_natoms()
@ -12,11 +13,12 @@ def loop(N,cut0,thresh,lmpptr):
cut = cut0 + i*0.1
lmp.set_variable("cut",cut) # set a variable in LAMMPS
lmp.command("pair_style lj/cut ${cut}") # LAMMPS command
#lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option
lmp.command("pair_coeff * * 1.0 1.0") # ditto
lmp.command("run 10") # ditto
pe = lmp.extract_compute("thermo_pe",0,0) # extract total PE from LAMMPS
print "PE",pe/natoms,thresh
print("PE",pe/natoms,thresh)
if pe/natoms < thresh: return