Start Python interface tests for numpy extensions

           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()

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()