Feature/clean api

unidock/unidock_engine/CMakeLists.txt

@@ -89,20 +89,21 @@ add_subdirectory("lib")
 
 add_subdirectory("src")
 
-# python binding
+if (BUILD_TEST) # Compile libs on the fly
+    enable_testing()  # add before BUILD_API, since ctest may be used in API
+    add_subdirectory("include")
+    add_subdirectory("test")
+endif ()
+
 if (BUILD_API)
-    add_subdirectory("api")
+    add_subdirectory("api") # pytest-cov， pybind11
 endif ()
 
 if (BUILD_BIN)
     add_subdirectory("bin")
 endif ()
 
-if (BUILD_TEST) # Compile libs on the fly
-    add_subdirectory("include")
-    enable_testing()
-    add_subdirectory("test")
-endif ()
+
 
 if (BUILD_DOC)
     add_subdirectory("doc")

unidock/unidock_engine/api/python/CMakeLists.txt

@@ -6,8 +6,7 @@ set(PYBIND11_FINDPYTHON ON)
 find_package(pybind11 REQUIRED)
 
 set(CMAKE_INTERPROCEDURAL_OPTIMIZATION OFF) # avoid the symbol: fatbinData
-pybind11_add_module(${PYBIND_NAME} pipeline.cpp
-    ${CMAKE_SOURCE_DIR}/src/format/pybind_parser.cpp)
+pybind11_add_module(${PYBIND_NAME} pipeline.cpp)
 install(TARGETS ${PYBIND_NAME} LIBRARY DESTINATION .)
 
 target_link_libraries(${PYBIND_NAME} PRIVATE ${LIB_NAME})
@@ -17,11 +16,18 @@ target_include_directories(${PYBIND_NAME}
     ${CMAKE_SOURCE_DIR}/src
 )
 
-# install not specified here; managed by conda
-
-# lib rpath: suppose conda_env/lib/pythonX.Y/site-packages/my_package/unidock_engine.AABB.so
-#set_target_properties(${PYBIND_NAME} PROPERTIES
-#        INSTALL_RPATH "$ORIGIN/../../../../"
-#)
+# ============ CTest Integration (pytest) ============
+# Run: ctest -R pytest_pipeline -V
+# Or in CLion: View -> Tool Windows -> CTest -> right-click pytest_pipeline -> Run
+if(BUILD_TEST)
+    message("       Building pytest_pipeline test ...")
+    add_test(NAME pytest_pipeline
+        COMMAND ${Python_EXECUTABLE} -m pytest ${CMAKE_CURRENT_SOURCE_DIR} -v --tb=short
+        WORKING_DIRECTORY ${CMAKE_SOURCE_DIR}
+    )
+    set_tests_properties(pytest_pipeline PROPERTIES
+        ENVIRONMENT "PYTHONPATH=${CMAKE_CURRENT_BINARY_DIR}"
+    )
+endif()
 
 message("      [Sub-Section Done]  PYTHON BINDING !")