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expand library interface for fix external functionality

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This commit is contained in:
Axel Kohlmeyer
2021-07-16 17:25:47 -04:00
parent 8b1dedf04a
commit f3dc13c9dd
6 changed files with 350 additions and 29 deletions
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41
unittest/python/python-fix-external.py
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@ -36,6 +36,47 @@ class PythonExternal(unittest.TestCase):
lmp.command("run 10 post no")
self.assertAlmostEqual(lmp.get_thermo("temp"),1.0/30.0,14)
def testExternalArray(self):
"""Test fix external from Python with pf/array"""
machine=None
if 'LAMMPS_MACHINE_NAME' in os.environ:
machine=os.environ['LAMMPS_MACHINE_NAME']
lmp=lammps(name=machine, cmdargs=['-nocite', '-log','none', '-echo', 'screen'])
# a few commands to set up simple system
basic_system="""lattice sc 1.0
region box block -1 1 -1 1 -1 1
create_box 1 box
create_atoms 1 box
mass 1 1.0
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
"""
lmp.commands_string(basic_system)
force = lmp.fix_external_get_force("ext");
nlocal = lmp.extract_setting("nlocal");
for i in range(nlocal):
force[i][0] = 0.0
force[i][1] = 0.0
force[i][2] = 0.0
lmp.command("run 5 post no")
self.assertAlmostEqual(lmp.get_thermo("temp"),4.0/525.0,14)
force = lmp.fix_external_get_force("ext");
nlocal = lmp.extract_setting("nlocal");
for i in range(nlocal):
force[i][0] = 6.0
force[i][1] = 6.0
force[i][2] = 6.0
lmp.command("run 5 post no")
self.assertAlmostEqual(lmp.get_thermo("temp"),1.0/30.0,14)
##############################
if __name__ == "__main__":
unittest.main()