make python functions examples more complete by adding exception handling and initializing variables
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@ -9,6 +9,7 @@ def loop(N,cut0,thresh,lmpptr):
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lmp = lammps(ptr=lmpptr)
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lmp = lammps(ptr=lmpptr)
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natoms = lmp.get_natoms()
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natoms = lmp.get_natoms()
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try:
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for i in range(N):
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for i in range(N):
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cut = cut0 + i*0.1
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cut = cut0 + i*0.1
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@ -22,3 +23,6 @@ def loop(N,cut0,thresh,lmpptr):
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pe = lmp.extract_compute("thermo_pe",0,0) # extract total PE from LAMMPS
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pe = lmp.extract_compute("thermo_pe",0,0) # extract total PE from LAMMPS
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print("PE",pe/natoms,thresh)
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print("PE",pe/natoms,thresh)
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if pe/natoms < thresh: return
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if pe/natoms < thresh: return
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except Exception as e:
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print("LOOP error:", e)
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@ -28,6 +28,7 @@ python simple here """
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from __future__ import print_function
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from __future__ import print_function
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def simple():
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def simple():
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foo = 0
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print("Inside simple function")
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print("Inside simple function")
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try:
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try:
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foo += 1
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foo += 1
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