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

@ -9,6 +9,7 @@ def loop(N,cut0,thresh,lmpptr):
lmp = lammps(ptr=lmpptr) lmp = lammps(ptr=lmpptr)
natoms = lmp.get_natoms() natoms = lmp.get_natoms()
try:
for i in range(N): for i in range(N):
cut = cut0 + i*0.1 cut = cut0 + i*0.1
@ -22,3 +23,6 @@ def loop(N,cut0,thresh,lmpptr):
pe = lmp.extract_compute("thermo_pe",0,0) # extract total PE from LAMMPS 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 if pe/natoms < thresh: return
except Exception as e:
print("LOOP error:", e)

View File

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