make python functions examples more complete by adding exception handling and initializing variables

This commit is contained in:
Axel Kohlmeyer 2018-01-06 12:56:42 -05:00
parent 6070182f06
commit 46217db8a5
2 changed files with 16 additions and 11 deletions

View File

@ -8,17 +8,21 @@ def loop(N,cut0,thresh,lmpptr):
from lammps import lammps
lmp = lammps(ptr=lmpptr)
natoms = lmp.get_natoms()
for i in range(N):
cut = cut0 + i*0.1
lmp.set_variable("cut",cut) # set a variable in LAMMPS
try:
for i in range(N):
cut = cut0 + i*0.1
lmp.command("pair_style lj/cut ${cut}") # LAMMPS command
#lmp.command("pair_style lj/cut %d" % cut) # LAMMPS command option
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)
if pe/natoms < thresh: return
except Exception as e:
print("LOOP error:", e)
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)
if pe/natoms < thresh: return

View File

@ -28,6 +28,7 @@ python simple here """
from __future__ import print_function
def simple():
foo = 0
print("Inside simple function")
try:
foo += 1