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support setting global virial for fix external from python

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This commit is contained in:
Axel Kohlmeyer
2021-07-17 07:38:53 -04:00
parent fa654f2270
commit f251bc544f
3 changed files with 25 additions and 4 deletions
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3
unittest/python/python-fix-external.py
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@ -4,6 +4,8 @@ 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)
for i in range(nlocal):
f[i][0] = float(ntimestep)
f[i][1] = float(ntimestep)
@ -49,6 +51,7 @@ class PythonExternal(unittest.TestCase):
lmp.command("run 10 post no")
self.assertAlmostEqual(lmp.get_thermo("temp"),1.0/30.0,14)
self.assertAlmostEqual(lmp.get_thermo("pe"),1.0/8.0,14)
self.assertAlmostEqual(lmp.get_thermo("press"),0.15416666666666667,14)
val = 0.0
for i in range(0,6):
val += lmp.extract_fix("ext",LMP_STYLE_GLOBAL,LMP_TYPE_VECTOR,nrow=i)