ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

Update examples to use Python API constants

Browse Source
This commit is contained in:
Richard Berger
2020-09-16 16:10:43 -04:00
parent c82df186b5
commit e6703019bc
4 changed files with 33 additions and 34 deletions
Download Patch File Download Diff File Expand all files Collapse all files

14
python/examples/demo.py
View File

@ -16,7 +16,7 @@ if len(argv) != 1:
print("Syntax: demo.py")
sys.exit()
from lammps import lammps
from lammps import lammps, LAMMPS_INT, LAMMPS_DOUBLE, LAMMPS_DOUBLE2D, LMP_STYLE_GLOBAL, LMP_VAR_EQUAL, LMP_VAR_ATOM
lmp = lammps()
# test out various library functions after running in.demo
@ -25,18 +25,18 @@ lmp.file("in.demo")
print("\nPython output:")
natoms = lmp.extract_global("natoms",0)
mass = lmp.extract_atom("mass",2)
x = lmp.extract_atom("x",3)
natoms = lmp.extract_global("natoms", LAMMPS_INT)
mass = lmp.extract_atom("mass", LAMMPS_DOUBLE)
x = lmp.extract_atom("x", LAMMPS_DOUBLE2D)
print("Natoms, mass, x[0][0] coord =",natoms,mass[1],x[0][0])
temp = lmp.extract_compute("thermo_temp",0,0)
temp = lmp.extract_compute("thermo_temp", LMP_STYLE_GLOBAL, LAMMPS_INT)
print("Temperature from compute =",temp)
eng = lmp.extract_variable("eng",None,0)
eng = lmp.extract_variable("eng",None, LMP_VAR_EQUAL)
print("Energy from equal-style variable =",eng)
vy = lmp.extract_variable("vy","all",1)
vy = lmp.extract_variable("vy","all", LMP_VAR_ATOM)
print("Velocity component from atom-style variable =",vy[1])
vol = lmp.get_thermo("vol")

20
python/examples/mc.py
View File

@ -27,7 +27,7 @@ if len(argv) != 2:
infile = sys.argv[1]
from lammps import lammps
from lammps import lammps, LAMMPS_INT, LAMMPS_DOUBLE2D, LMP_STYLE_GLOBAL, LMP_VAR_EQUAL
lmp = lammps()
# run infile one line at a time
@ -42,14 +42,14 @@ lmp.command("variable e equal pe")
lmp.command("run 0")
natoms = lmp.extract_global("natoms",0)
emin = lmp.extract_compute("thermo_pe",0,0) / natoms
natoms = lmp.extract_global("natoms",LAMMPS_INT)
emin = lmp.extract_compute("thermo_pe",LMP_STYLE_GLOBAL,LAMMPS_INT) / natoms
lmp.command("variable emin equal $e")
# disorder the system
# estart = initial energy
x = lmp.extract_atom("x",3)
x = lmp.extract_atom("x", LAMMPS_DOUBLE2D)
for i in range(natoms):
x[i][0] += deltaperturb * (2*random.random()-1)
@ -58,10 +58,10 @@ for i in range(natoms):
lmp.command("variable elast equal $e")
lmp.command("thermo_style custom step v_emin v_elast pe")
lmp.command("run 0")
x = lmp.extract_atom("x",3)
x = lmp.extract_atom("x", LAMMPS_DOUBLE2D)
lmp.command("variable elast equal $e")
estart = lmp.extract_compute("thermo_pe",0,0) / natoms
estart = lmp.extract_compute("thermo_pe", LMP_STYLE_GLOBAL, LAMMPS_INT) / natoms
# loop over Monte Carlo moves
# extract x after every run, in case reneighboring changed ptr in LAMMPS
@ -78,8 +78,8 @@ for i in range(nloop):
x[iatom][1] += deltamove * (2*random.random()-1)
lmp.command("run 1 pre no post no")
x = lmp.extract_atom("x",3)
e = lmp.extract_compute("thermo_pe",0,0) / natoms
x = lmp.extract_atom("x", LAMMPS_DOUBLE2D)
e = lmp.extract_compute("thermo_pe", LMP_STYLE_GLOBAL, LAMMPS_INT) / natoms
if e <= elast:
elast = e
@ -96,10 +96,10 @@ for i in range(nloop):
# final energy and stats
lmp.command("variable nbuild equal nbuild")
nbuild = lmp.extract_variable("nbuild",None,0)
nbuild = lmp.extract_variable("nbuild", None, LMP_VAR_EQUAL)
lmp.command("run 0")
estop = lmp.extract_compute("thermo_pe",0,0) / natoms
estop = lmp.extract_compute("thermo_pe", LMP_STYLE_GLOBAL, LAMMPS_INT) / natoms
print("MC stats:")
print(" starting energy =",estart)