From 8e3a1e84a629e4776683c9acba3500abcdefed42 Mon Sep 17 00:00:00 2001
From: rohskopf <drew.rohskopf@gmail.com>
Date: Thu, 23 Jun 2022 12:32:40 -0600
Subject: [PATCH] More cleaning up.

---
 python/examples/simple.py  | 20 ++++++++++----------
 src/ML-SNAP/compute_snap.h |  1 -
 2 files changed, 10 insertions(+), 11 deletions(-)

diff --git a/python/examples/simple.py b/python/examples/simple.py
index 2f9c191165..8925ce48c0 100755
--- a/python/examples/simple.py
+++ b/python/examples/simple.py
@@ -5,10 +5,10 @@
 # Purpose: mimic operation of examples/COUPLE/simple/simple.cpp via Python
 
 # Serial syntax: simple.py in.lammps
-#                in.simple = LAMMPS input script
+#                in.lammps = LAMMPS input script
 
-# Parallel syntax: mpirun -np 4 python simple.py in.simple
-#                  in.simple = LAMMPS input script
+# Parallel syntax: mpirun -np 4 simple.py in.lammps
+#                  in.lammps = LAMMPS input script
 # also need to uncomment mpi4py sections below
 
 from __future__ import print_function
@@ -27,9 +27,9 @@ infile = sys.argv[1]
 me = 0
 
 # uncomment this if running in parallel via mpi4py
-from mpi4py import MPI
-me = MPI.COMM_WORLD.Get_rank()
-nprocs = MPI.COMM_WORLD.Get_size()
+#from mpi4py import MPI
+#me = MPI.COMM_WORLD.Get_rank()
+#nprocs = MPI.COMM_WORLD.Get_size()
 
 from lammps import lammps
 lmp = lammps()
@@ -122,10 +122,10 @@ if me == 0: print("Gather post scatter subset:",
 boxlo,boxhi,xy,yz,xz,periodicity,box_change = lmp.extract_box()
 if me == 0: print("Box info",boxlo,boxhi,xy,yz,xz,periodicity,box_change)
 
-#lmp.reset_box([0,0,0],[10,10,8],0,0,0)
+lmp.reset_box([0,0,0],[10,10,8],0,0,0)
 
-#boxlo,boxhi,xy,yz,xz,periodicity,box_change = lmp.extract_box()
-#if me == 0: print("Box info",boxlo,boxhi,xy,yz,xz,periodicity,box_change)
+boxlo,boxhi,xy,yz,xz,periodicity,box_change = lmp.extract_box()
+if me == 0: print("Box info",boxlo,boxhi,xy,yz,xz,periodicity,box_change)
 
 # uncomment if running in parallel via mpi4py
-print("Proc %d out of %d procs has" % (me,nprocs), lmp)
+#print("Proc %d out of %d procs has" % (me,nprocs), lmp)
diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h
index 8dc72c3bd5..2a9a94ef80 100644
--- a/src/ML-SNAP/compute_snap.h
+++ b/src/ML-SNAP/compute_snap.h
@@ -35,7 +35,6 @@ class ComputeSnap : public Compute {
   double memory_usage() override;
 
  private:
-  FILE * fh_d;
   int natoms, nmax, size_peratom, lastcol;
   int ncoeff, nperdim, yoffset, zoffset;
   int ndims_peratom, ndims_force, ndims_virial;