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Merge branch 'develop' into always-exceptions

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This commit is contained in:
Axel Kohlmeyer
2023-06-22 10:53:36 -04:00
parent e1df51969d c5d9f901d9
commit fc365d3d5f
561 changed files with 26484 additions and 14127 deletions
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27
unittest/python/python-commands.py
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@ -533,6 +533,33 @@ create_atoms 1 single &
result = self.lmp.get_thermo(key)
self.assertEqual(value, result, key)
def test_last_thermo(self):
self.lmp.command("units lj")
self.lmp.command("atom_style atomic")
self.lmp.command("atom_modify map array")
self.lmp.command("boundary f f f")
self.lmp.command("region box block 0 2 0 2 0 2")
self.lmp.command("create_box 1 box")
self.lmp.command("mass * 1")
x = [
0.5, 0.5, 0.5,
1.5, 1.5, 1.5
]
types = [1, 1]
self.lmp.create_atoms(2, id=None, type=types, x=x)
self.assertEqual(self.lmp.last_thermo(), None)
self.lmp.command("run 2 post no")
ref = { "Step" : 2,
"Temp" : 0.0,
"E_pair" : 0.0,
"E_mol" : 0.0,
"TotEng" : 0.0,
"Press" : 0.0}
self.assertDictEqual(self.lmp.last_thermo(), ref)
def test_extract_global(self):
self.lmp.command("region box block -1 1 -2 2 -3 3")
self.lmp.command("create_box 1 box")

28
unittest/python/python-pylammps.py
View File

@ -82,14 +82,26 @@ class PythonPyLammps(unittest.TestCase):
self.pylmp.variable("fx atom fx")
self.pylmp.run(10)
self.assertEqual(len(self.pylmp.runs), 1)
self.assertEqual(self.pylmp.last_run, self.pylmp.runs[0])
self.assertEqual(len(self.pylmp.last_run.thermo.Step), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.Temp), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.E_pair), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.E_mol), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.TotEng), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.Press), 2)
# thermo data is only captured during a run if PYTHON package is enabled
# without it, it will only capture the final thermo at completion
if self.pylmp.lmp.has_package("PYTHON"):
self.assertEqual(len(self.pylmp.runs), 1)
self.assertEqual(self.pylmp.last_run, self.pylmp.runs[0])
self.assertEqual(len(self.pylmp.last_run.thermo.Step), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.Temp), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.E_pair), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.E_mol), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.TotEng), 2)
self.assertEqual(len(self.pylmp.last_run.thermo.Press), 2)
else:
self.assertEqual(len(self.pylmp.runs), 1)
self.assertEqual(self.pylmp.last_run, self.pylmp.runs[0])
self.assertEqual(len(self.pylmp.last_run.thermo.Step), 1)
self.assertEqual(len(self.pylmp.last_run.thermo.Temp), 1)
self.assertEqual(len(self.pylmp.last_run.thermo.E_pair), 1)
self.assertEqual(len(self.pylmp.last_run.thermo.E_mol), 1)
self.assertEqual(len(self.pylmp.last_run.thermo.TotEng), 1)
self.assertEqual(len(self.pylmp.last_run.thermo.Press), 1)
def test_info_queries(self):
self.pylmp.lattice("fcc", 0.8442),