forked from lijiext/lammps
make python functions examples more complete by adding exception handling and initializing variables
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6070182f06
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@ -8,17 +8,21 @@ def loop(N,cut0,thresh,lmpptr):
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from lammps import lammps
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lmp = lammps(ptr=lmpptr)
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natoms = lmp.get_natoms()
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for i in range(N):
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cut = cut0 + i*0.1
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lmp.set_variable("cut",cut) # set a variable in LAMMPS
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try:
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for i in range(N):
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cut = cut0 + i*0.1
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lmp.command("pair_style lj/cut ${cut}") # LAMMPS command
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#lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option
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lmp.set_variable("cut",cut) # set a variable in LAMMPS
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lmp.command("pair_style lj/cut ${cut}") # LAMMPS command
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#lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option
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lmp.command("pair_coeff * * 1.0 1.0") # ditto
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lmp.command("run 10") # ditto
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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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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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lmp.command("pair_coeff * * 1.0 1.0") # ditto
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lmp.command("run 10") # ditto
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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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if pe/natoms < thresh: return
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@ -28,6 +28,7 @@ python simple here """
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from __future__ import print_function
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def simple():
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foo = 0
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print("Inside simple function")
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try:
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foo += 1
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