tx258/lammps-gran-kokkos
1
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

add support for setting global energy for fix external to python module

Browse Source
This commit is contained in:
Axel Kohlmeyer
2021-07-16 17:43:44 -04:00
parent f3dc13c9dd
commit 5912d0a1c2
3 changed files with 30 additions and 5 deletions
Download Patch File Download Diff File Expand all files Collapse all files

5
unittest/python/python-fix-external.py
View File

@ -8,6 +8,10 @@ def callback_one(lmp, ntimestep, nlocal, tag, x, f):
f[i][0] = float(ntimestep)
f[i][1] = float(ntimestep)
f[i][2] = float(ntimestep)
if ntimestep < 10:
lmp.fix_external_set_energy_global("ext",0.5)
else:
lmp.fix_external_set_energy_global("ext",1.0)
class PythonExternal(unittest.TestCase):
def testExternalCallback(self):
@ -35,6 +39,7 @@ class PythonExternal(unittest.TestCase):
lmp.set_fix_external_callback("ext",callback_one,lmp)
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)
def testExternalArray(self):
"""Test fix external from Python with pf/array"""