diff --git a/python/examples/in.lj b/python/examples/in.lj deleted file mode 100644 index 3dc80bdfea..0000000000 --- a/python/examples/in.lj +++ /dev/null @@ -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 diff --git a/python/lammps/mliap/__init__.py b/python/lammps/mliap/__init__.py index 57a9eadd7e..57fe97d803 100644 --- a/python/lammps/mliap/__init__.py +++ b/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: diff --git a/src/ML-SNAP/compute_snap.h b/src/ML-SNAP/compute_snap.h index 447f6d286d..8dc72c3bd5 100644 --- a/src/ML-SNAP/compute_snap.h +++ b/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 diff --git a/src/ML-SNAP/sna.cpp b/src/ML-SNAP/sna.cpp index d71eeaa7cb..30ae30ae4f 100644 --- a/src/ML-SNAP/sna.cpp +++ b/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");