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add unit tests for library interface function lammps_extract_pair() and python equivalent

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Axel Kohlmeyer
2024-07-16 18:30:45 -04:00
parent 9730bb4f10
commit 4daba292d7
2 changed files with 104 additions and 1 deletions
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55
unittest/python/python-commands.py
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@ -3,6 +3,7 @@ import sys,os,unittest,ctypes
from lammps import lammps, LMP_VAR_ATOM, LMP_STYLE_GLOBAL, LMP_STYLE_LOCAL
from lammps import LMP_TYPE_VECTOR, LMP_SIZE_VECTOR, LMP_SIZE_ROWS, LMP_SIZE_COLS
from lammps import LAMMPS_DOUBLE_2D, LAMMPS_AUTODETECT
import math
has_manybody=False
try:
@ -15,6 +16,17 @@ try:
except:
pass
has_streitz=False
try:
machine=None
if 'LAMMPS_MACHINE_NAME' in os.environ:
machine=os.environ['LAMMPS_MACHINE_NAME']
lmp=lammps(name=machine)
has_streitz = lmp.has_style("pair","coul/streitz")
lmp.close()
except:
pass
class PythonCommand(unittest.TestCase):
def setUp(self):
@ -666,6 +678,49 @@ create_atoms 1 single &
self.lmp.command("balance 0.1 rcb")
self.assertEqual(self.lmp.extract_global("procgrid"), None)
def test_extract_pair1(self):
self.lmp.command("region box block 0 1 0 1 0 1")
self.lmp.command("create_box 3 box")
self.lmp.command("mass * 1.0")
self.lmp.command("pair_style lj/cut 3.0")
self.lmp.command("pair_coeff 1 1 1.0 1.0")
self.lmp.command("pair_coeff 2 2 1.5 2.0")
self.lmp.command("pair_coeff 3 3 1.0 3.0")
self.lmp.command("run 0 post no")
self.assertEqual(self.lmp.extract_pair_dimension("epsilon"), 2)
self.assertEqual(self.lmp.extract_pair_dimension("sigma"), 2)
self.assertEqual(self.lmp.extract_pair_dimension("cut_coul"), None)
sigma = self.lmp.extract_pair("sigma")
self.assertEqual(sigma[1][1], 1.0)
self.assertEqual(sigma[2][2], 2.0)
self.assertEqual(sigma[3][3], 3.0)
self.assertEqual(sigma[1][2], math.sqrt(2.0))
@unittest.skipIf(not has_streitz, "Pair extract for coul/streitz test")
def test_extract_pair2(self):
self.lmp.command("units metal")
self.lmp.command("atom_style charge")
self.lmp.command("region box block 0 1 0 1 0 1")
self.lmp.command("create_box 2 box")
self.lmp.command("mass * 1.0")
self.lmp.command("pair_style coul/streitz 12.0 wolf 0.31")
self.lmp.command("pair_coeff * * AlO.streitz Al O")
self.lmp.command("run 0 post no")
self.assertEqual(self.lmp.extract_pair_dimension("chi"), 1)
self.assertEqual(self.lmp.extract_pair_dimension("scale"), 2)
self.assertEqual(self.lmp.extract_pair_dimension("cut_coul"), 0)
self.assertEqual(self.lmp.extract_pair_dimension("epsilon"), None)
self.assertEqual(self.lmp.extract_pair("cut_coul"), 12.0)
self.assertEqual(self.lmp.extract_pair("chi"), [0.0, 0.0, 5.484763])
scale = self.lmp.extract_pair("scale")
self.assertEqual(scale[0][0], 0.0);
self.assertEqual(scale[0][1], 0.0);
self.assertEqual(scale[1][1], 1.0);
self.assertEqual(scale[1][2], 1.0);
self.assertEqual(scale[2][2], 1.0);
def test_create_atoms(self):
self.lmp.command("boundary f p m")
self.lmp.command("region box block 0 10 0 10 0 10")