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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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18
python/lammps/pylammps.py
View File

@ -434,6 +434,9 @@ class PyLammps(object):
self._enable_cmd_history = False
self.runs = []
if not self.lmp.has_package("PYTHON"):
print("WARNING: run thermo data not captured since PYTHON LAMMPS package is not enabled")
def __enter__(self):
return self
@ -535,9 +538,13 @@ class PyLammps(object):
"""
Execute LAMMPS run command with given arguments
All thermo output during the run is captured and saved as new entry in
Thermo data of the run is recorded and saved as new entry in
:py:attr:`PyLammps.runs`. The latest run can be retrieved by
:py:attr:`PyLammps.last_run`.
Note, for recording of all thermo steps during a run, the PYTHON package
needs to be enabled in LAMMPS. Otherwise, it will only capture the final
timestep.
"""
self._current_run = {}
self._last_thermo_step = -1
@ -549,10 +556,15 @@ class PyLammps(object):
import __main__
__main__._PyLammps_end_of_step_callback = end_of_step_callback
capture_thermo = self.lmp.has_package("PYTHON")
if capture_thermo:
self.fix("__pylammps_internal_run_callback", "all", "python/invoke", "1", "end_of_step", "_PyLammps_end_of_step_callback")
self.fix("__pylammps_internal_run_callback", "all", "python/invoke", "1", "end_of_step", "_PyLammps_end_of_step_callback")
output = self.__getattr__('run')(*args, **kwargs)
self.unfix("__pylammps_internal_run_callback")
if capture_thermo:
self.unfix("__pylammps_internal_run_callback")
self._append_run_thermo(self.lmp.last_thermo())
thermo_data = variable_set('ThermoData', self._current_run)

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),