Clean up files.

python/examples/in.lj

@@ -1,25 +0,0 @@
-# 3d Lennard-Jones melt
-
-units		lj
-atom_style	atomic
-atom_modify	map array
-
-lattice		fcc 0.8442
-region		box block 0 4 0 4 0 4
-create_box	1 box
-create_atoms	1 box
-mass		1 1.0
-
-velocity	all create 1.44 87287 loop geom
-
-pair_style	lj/cut 2.5
-pair_coeff	1 1 1.0 1.0 2.5
-
-neighbor	0.3 bin
-neigh_modify	delay 0 every 20 check no
-
-fix		1 all nve
-
-variable        fx atom fx
-
-run		10

python/lammps/mliap/__init__.py

@@ -4,8 +4,7 @@
 # try to improperly start up a new interpreter.
 import sysconfig
 import ctypes
-#library = sysconfig.get_config_vars('INSTSONAME')[0]
-library="/usr/local/Cellar/python@3.10/3.10.4/Frameworks/Python.framework/Versions/3.10/Python"
+library = sysconfig.get_config_vars('INSTSONAME')[0]
 try:
     pylib = ctypes.CDLL(library)
 except OSError as e:

src/ML-SNAP/compute_snap.h

@@ -54,8 +54,6 @@ class ComputeSnap : public Compute {
   class SNA *snaptr;
   double cutmax;
   int quadraticflag;
-  //int bikflag;
-  //int bik_rows;
   int bikflag, bik_rows, dgradflag, dgrad_rows;
   double **dgrad;
   double **dbiri; // dBi/dRi = sum(-dBi/dRj) over neighbors j

src/ML-SNAP/sna.cpp

@@ -776,7 +776,6 @@ void SNA::compute_dbidrj()
 
   int elem3 = elem_duarray;
 
-  //printf("----- idxb_max: %d\n", idxb_max);
   for (int jjb = 0; jjb < idxb_max; jjb++) {
     const int j1 = idxb[jjb].j1;
     const int j2 = idxb[jjb].j2;
@@ -1336,8 +1335,6 @@ double SNA::memory_usage()
 void SNA::create_twojmax_arrays()
 {
 
-  //printf("----- idxb_max: %d\n", idxb_max);
-  //printf("----- ntriples: %d\n", ntriples);
   int jdimpq = twojmax + 2;
   memory->create(rootpqarray, jdimpq, jdimpq,
                  "sna:rootpqarray");