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Clean up files.

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This commit is contained in:
rohskopf
2022-06-23 12:16:42 -06:00
parent 19dcd9c623
commit 2bc50791aa
4 changed files with 1 additions and 32 deletions
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25
python/examples/in.lj
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@ -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

3
python/lammps/mliap/__init__.py
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@ -4,8 +4,7 @@
# try to improperly start up a new interpreter. # try to improperly start up a new interpreter.
import sysconfig import sysconfig
import ctypes import ctypes
#library = sysconfig.get_config_vars('INSTSONAME')[0] library = sysconfig.get_config_vars('INSTSONAME')[0]
library="/usr/local/Cellar/python@3.10/3.10.4/Frameworks/Python.framework/Versions/3.10/Python"
try: try:
pylib = ctypes.CDLL(library) pylib = ctypes.CDLL(library)
except OSError as e: except OSError as e:

2
src/ML-SNAP/compute_snap.h
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@ -54,8 +54,6 @@ class ComputeSnap : public Compute {
class SNA *snaptr; class SNA *snaptr;
double cutmax; double cutmax;
int quadraticflag; int quadraticflag;
//int bikflag;
//int bik_rows;
int bikflag, bik_rows, dgradflag, dgrad_rows; int bikflag, bik_rows, dgradflag, dgrad_rows;
double **dgrad; double **dgrad;
double **dbiri; // dBi/dRi = sum(-dBi/dRj) over neighbors j double **dbiri; // dBi/dRi = sum(-dBi/dRj) over neighbors j

3
src/ML-SNAP/sna.cpp
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@ -776,7 +776,6 @@ void SNA::compute_dbidrj()
int elem3 = elem_duarray; int elem3 = elem_duarray;
//printf("----- idxb_max: %d\n", idxb_max);
for (int jjb = 0; jjb < idxb_max; jjb++) { for (int jjb = 0; jjb < idxb_max; jjb++) {
const int j1 = idxb[jjb].j1; const int j1 = idxb[jjb].j1;
const int j2 = idxb[jjb].j2; const int j2 = idxb[jjb].j2;
@ -1336,8 +1335,6 @@ double SNA::memory_usage()
void SNA::create_twojmax_arrays() void SNA::create_twojmax_arrays()
{ {
//printf("----- idxb_max: %d\n", idxb_max);
//printf("----- ntriples: %d\n", ntriples);
int jdimpq = twojmax + 2; int jdimpq = twojmax + 2;
memory->create(rootpqarray, jdimpq, jdimpq, memory->create(rootpqarray, jdimpq, jdimpq,
"sna:rootpqarray"); "sna:rootpqarray");