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Start Python interface tests for numpy extensions

This commit is contained in:
Richard Berger 2020-08-27 17:44:05 -04:00
parent 0b8136a38b
commit d7e2be1c81
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2 changed files with 35 additions and 0 deletions
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6
unittest/python/CMakeLists.txt
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@ -31,10 +31,16 @@ if (Python_EXECUTABLE)
COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/python-open.py -v
WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
set_tests_properties(PythonOpen PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
add_test(NAME PythonCommands
COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/python-commands.py -v
WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
set_tests_properties(PythonCommands PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
add_test(NAME PythonNumpy
COMMAND ${Python_EXECUTABLE} ${CMAKE_CURRENT_SOURCE_DIR}/python-numpy.py -v
WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
set_tests_properties(PythonNumpy PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
else()
message(STATUS "Skipping Tests for the LAMMPS Python Module: no suitable Python interpreter")
endif()

29
unittest/python/python-numpy.py Normal file
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@ -0,0 +1,29 @@
import sys,os,unittest
from lammps import lammps, LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR, LMP_SIZE_ROWS
class PythonNumpy(unittest.TestCase):
def setUp(self):
machine = None
if 'LAMMPS_MACHINE_NAME' in os.environ:
machine=os.environ['LAMMPS_MACHINE_NAME']
self.lmp = lammps(name=machine, cmdargs=['-nocite', '-log','none', '-echo','screen'])
def tearDown(self):
del self.lmp
def testExtractCompute(self):
self.lmp.command("region box block 0 2 0 2 0 2")
self.lmp.command("create_box 1 box")
self.lmp.command("create_atoms 1 single 1.0 1.0 1.0")
self.lmp.command("create_atoms 1 single 1.0 1.0 1.5")
self.lmp.command("compute coordsum all reduce sum x y z")
natoms = int(self.lmp.get_natoms())
self.assertEqual(natoms,2)
values = self.lmp.numpy.extract_compute("coordsum", LMP_STYLE_GLOBAL, LMP_TYPE_VECTOR)
self.assertEqual(len(values), 3)
self.assertEqual(values[0], 2.0)
self.assertEqual(values[1], 2.0)
self.assertEqual(values[2], 2.5)
if __name__ == "__main__":
unittest.main()