From 46217db8a5e6d971e23f9261c7ded3b670b513d6 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Sat, 6 Jan 2018 12:56:42 -0500 Subject: [PATCH] make python functions examples more complete by adding exception handling and initializing variables --- examples/python/funcs.py | 26 +++++++++++++++----------- examples/python/in.python | 1 + 2 files changed, 16 insertions(+), 11 deletions(-) diff --git a/examples/python/funcs.py b/examples/python/funcs.py index f38aca53f2..71865f62f4 100644 --- a/examples/python/funcs.py +++ b/examples/python/funcs.py @@ -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 diff --git a/examples/python/in.python b/examples/python/in.python index c5aa504d43..9372c684d6 100644 --- a/examples/python/in.python +++ b/examples/python/in.python @@ -28,6 +28,7 @@ python simple here """ from __future__ import print_function def simple(): + foo = 0 print("Inside simple function") try: foo += 1