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pylammps: only capture all thermo if PYTHON package is enabled

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This commit is contained in:
Richard Berger
2023-06-09 09:49:07 -06:00
parent fe45b766c3
commit 235e98ee6a
2 changed files with 35 additions and 11 deletions
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28
unittest/python/python-pylammps.py
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@ -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),