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add tests for per-atom values, global energy with pf/array mode

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This commit is contained in:
Axel Kohlmeyer
2021-07-19 00:29:27 -04:00
parent 8460d67eb2
commit 1c4e8aba12
2 changed files with 47 additions and 8 deletions
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10
unittest/python/python-fix-external.py
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@ -4,8 +4,7 @@ from lammps import lammps, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR
# add timestep dependent force
def callback_one(lmp, ntimestep, nlocal, tag, x, f):
virial = [1.0, 1.0, 1.0, 0.0, 0.0, 0.0]
lmp.fix_external_set_virial_global("ext",virial)
lmp.fix_external_set_virial_global("ext",[1.0, 1.0, 1.0, 0.0, 0.0, 0.0])
for i in range(nlocal):
f[i][0] = float(ntimestep)
f[i][1] = float(ntimestep)
@ -74,9 +73,10 @@ class PythonExternal(unittest.TestCase):
pair_style zero 0.1
pair_coeff 1 1
velocity all set 0.1 0.0 -0.1
thermo 5
fix 1 all nve
fix ext all external pf/array 1
thermo_style custom step temp pe ke
thermo 5
"""
lmp.commands_string(basic_system)
force = lmp.fix_external_get_force("ext");
@ -85,9 +85,11 @@ class PythonExternal(unittest.TestCase):
force[i][0] = 0.0
force[i][1] = 0.0
force[i][2] = 0.0
lmp.fix_external_set_energy_global("ext", 0.5)
lmp.command("run 5 post no")
self.assertAlmostEqual(lmp.get_thermo("temp"),4.0/525.0,14)
self.assertAlmostEqual(lmp.get_thermo("pe"),1.0/16.0,14)
force = lmp.fix_external_get_force("ext");
nlocal = lmp.extract_setting("nlocal");
@ -95,8 +97,10 @@ class PythonExternal(unittest.TestCase):
force[i][0] = 6.0
force[i][1] = 6.0
force[i][2] = 6.0
lmp.fix_external_set_energy_global("ext", 1.0)
lmp.command("run 5 post no")
self.assertAlmostEqual(lmp.get_thermo("temp"),1.0/30.0,14)
self.assertAlmostEqual(lmp.get_thermo("pe"),1.0/8.0,14)
##############################
if __name__ == "__main__":