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#!/bin/sh
if [ ! -f _pylammps.so ]
then \
echo "Need to compile '_pylammps.so' first for this script to work"
exit 1
fi
cat > example.py <<EOF
from pylammps import *
osinfo = lammps_get_os_info(512)
print(osinfo)
lmp = lammps_open_no_mpi(0,None,None)
ver = lammps_version(lmp)
npair_styles = lammps_style_count(lmp, 'pair')
print("LAMMPS includes %d pair styles" % npair_styles)
for i in range(10):
found, style = lammps_style_name(lmp, 'pair', i, 128)
if found == 1: print("Style %d: " % i, style)
lammps_command(lmp, "units real")
lammps_command(lmp, "lattice fcc 2.5")
lammps_command(lmp, "region box block -5 5 -5 5 -5 5")
lammps_command(lmp, "create_box 1 box")
lammps_command(lmp, "create_atoms 1 box")
boxlo_p = new_double_1d(3)
boxhi_p = new_double_1d(3)
xy_p = new_double_p()
yz_p = new_double_p()
xz_p = new_double_p()
pflags_p = new_int_1d(3)
boxflag_p = new_int_p()
lammps_extract_box(lmp, boxlo_p, boxhi_p, xy_p, yz_p, xz_p, pflags_p, boxflag_p)
print("boxlo: %g %g %g" % (double_1d_getitem(boxlo_p, 0), double_1d_getitem(boxlo_p, 1), double_1d_getitem(boxlo_p, 2)))
print("boxhi: %g %g %g" % (double_1d_getitem(boxhi_p, 0), double_1d_getitem(boxhi_p, 1), double_1d_getitem(boxhi_p, 2)))
print("xy/yz/xz: %g %g %g" % (double_p_value(xy_p), double_p_value(yz_p), double_p_value(xz_p)))
print("periodicity: %d %d %d" % (int_1d_getitem(pflags_p, 0), int_1d_getitem(pflags_p, 1), int_1d_getitem(pflags_p, 2)))
print("boxflag: %d" % int_p_value(boxflag_p))
delete_double_1d(boxlo_p)
delete_double_1d(boxhi_p)
delete_int_1d(pflags_p)
delete_double_p(xy_p)
delete_double_p(yz_p)
delete_double_p(xz_p)
delete_int_p(boxflag_p)
print("LAMMPS version ",ver)
print("Number of created atoms: %g" % lammps_get_natoms(lmp))
print("Current size of timestep: %g" % double_p_value(void_p_to_double_p(lammps_extract_global(lmp,'dt'))))
lammps_close(lmp)
EOF
PYTHONPATH=${PWD}:${PYTHONPATH-${PWD}}
export PYTHONPATH
@Python3_EXECUTABLE@ example.py
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