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add python interface with optional numpy support for lammps_gather_bonds()

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unit tests are included
This commit is contained in:
Axel Kohlmeyer
2021-07-26 22:36:00 -04:00
parent cc87e7eee3
commit 458253b452
9 changed files with 447 additions and 2 deletions
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7
unittest/python/CMakeLists.txt
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@ -29,6 +29,7 @@ if(Python_EXECUTABLE)
# prepare to augment the environment so that the LAMMPS python module and the shared library is found.
set(PYTHON_TEST_ENVIRONMENT PYTHONPATH=${LAMMPS_PYTHON_DIR}:$ENV{PYTHONPATH})
list(APPEND PYTHON_TEST_ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}")
list(APPEND PYTHON_TEST_ENVIRONMENT "TEST_INPUT_DIR=${CMAKE_CURRENT_SOURCE_DIR}")
if(APPLE)
list(APPEND PYTHON_TEST_ENVIRONMENT "DYLD_LIBRARY_PATH=${CMAKE_BINARY_DIR}:$ENV{DYLD_LIBRARY_PATH};LAMMPS_CMAKE_CACHE=${CMAKE_BINARY_DIR}/CMakeCache.txt")
else()
@ -90,6 +91,12 @@ if(Python_EXECUTABLE)
COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-fix-external.py -v
WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
set_tests_properties(PythonFixExternal PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
add_test(NAME PythonScatterGather
COMMAND ${PYTHON_TEST_RUNNER} ${CMAKE_CURRENT_SOURCE_DIR}/python-scatter-gather.py -v
WORKING_DIRECTORY ${EXECUTABLE_OUTPUT_PATH})
set_tests_properties(PythonScatterGather PROPERTIES ENVIRONMENT "${PYTHON_TEST_ENVIRONMENT}")
else()
message(STATUS "Skipping Tests for the LAMMPS Python Module: no suitable Python interpreter")
endif()